(2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid

C189H316N46O60S — CID 160778792

IUPAC(2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid
SMILES[H]/N=C(\N)CCCC[C@H](NC(=O)C1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCC/C(N)=N/[H])C(=O)O)[C@H](C)O)C(=O)CNC(=O)CCN(CCC(=O)CCC(=O)N(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N1CCCC1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)C(=O)CNC(=O)CSC1CC(=O)N(CCCCC(=O)NCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1=O)[C@@H](C)O)C(=O)O
InChIInChI=1S/C189H316N46O60S/c1-120(236)167(141(241)104-124(30-9-14-57-190)175(271)231-74-25-42-137(231)179(275)227-70-21-38-133(227)171(267)212-129(184(280)281)34-5-7-46-146(194)195)218-157(254)117-294-102-98-290-94-67-206-151(248)54-81-226(82-55-152(249)207-68-95-291-99-103-295-118-158(255)219-168(121(2)237)142(242)105-125(31-10-15-58-191)176(272)232-75-26-43-138(232)180(276)228-71-22-39-134(228)172(268)213-130(185(282)283)35-6-8-47-147(196)197)162(259)109-210-153(250)56-83-225(163(260)110-211-159(256)119-296-145-108-161(258)235(183(145)279)69-18-13-48-148(245)202-63-29-64-203-154(251)111-220-84-86-221(112-164(261)262)88-90-223(114-166(265)266)91-89-222(87-85-220)113-165(263)264)78-51-128(240)49-50-160(257)224(79-52-149(246)204-65-92-288-96-100-292-115-155(252)216-169(122(3)238)143(243)106-126(32-11-16-59-192)177(273)233-76-27-44-139(233)181(277)229-72-23-40-135(229)173(269)214-131(186(284)285)36-19-61-208-188(198)199)80-53-150(247)205-66-93-289-97-101-293-116-156(253)217-170(123(4)239)144(244)107-127(33-12-17-60-193)178(274)234-77-28-45-140(234)182(278)230-73-24-41-136(230)174(270)215-132(187(286)287)37-20-62-209-189(200)201/h120-127,129-140,145,167-170,236-239H,5-119,190-193H2,1-4H3,(H3,194,195)(H3,196,197)(H,202,245)(H,203,251)(H,204,246)(H,205,247)(H,206,248)(H,207,249)(H,210,250)(H,211,256)(H,212,267)(H,213,268)(H,214,269)(H,215,270)(H,216,252)(H,217,253)(H,218,254)(H,219,255)(H,261,262)(H,263,264)(H,265,266)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H4,198,199,208)(H4,200,201,209)/t120-,121+,122-,123-,124-,125-,126-,127-,129+,130+,131+,132+,133?,134-,135+,136+,137-,138+,139+,140?,145?,167+,168+,169+,170+/m1/s1
InChIKeyWCOHVQADGQVBRJ-DTDOUGKWSA-N
MW4224.94 g/mol
LogP-12.87
Rot. Bonds151

About (2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid

(2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid (PubChem CID 160778792) has the molecular formula C189H316N46O60S and a molecular weight of 4224.94 g/mol. Its IUPAC name is (2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid.

Molecular Properties

Compound Name(2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid
PubChem CID160778792
Molecular FormulaC189H316N46O60S
Molecular Weight4224.94 g/mol
Exact Mass4222.28
IUPAC Name(2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid
SMILES[H]/N=C(\N)CCCC[C@H](NC(=O)C1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCC/C(N)=N/[H])C(=O)O)[C@H](C)O)C(=O)CNC(=O)CCN(CCC(=O)CCC(=O)N(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N1CCCC1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)C(=O)CNC(=O)CSC1CC(=O)N(CCCCC(=O)NCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1=O)[C@@H](C)O)C(=O)O
InChIInChI=1S/C189H316N46O60S/c1-120(236)167(141(241)104-124(30-9-14-57-190)175(271)231-74-25-42-137(231)179(275)227-70-21-38-133(227)171(267)212-129(184(280)281)34-5-7-46-146(194)195)218-157(254)117-294-102-98-290-94-67-206-151(248)54-81-226(82-55-152(249)207-68-95-291-99-103-295-118-158(255)219-168(121(2)237)142(242)105-125(31-10-15-58-191)176(272)232-75-26-43-138(232)180(276)228-71-22-39-134(228)172(268)213-130(185(282)283)35-6-8-47-147(196)197)162(259)109-210-153(250)56-83-225(163(260)110-211-159(256)119-296-145-108-161(258)235(183(145)279)69-18-13-48-148(245)202-63-29-64-203-154(251)111-220-84-86-221(112-164(261)262)88-90-223(114-166(265)266)91-89-222(87-85-220)113-165(263)264)78-51-128(240)49-50-160(257)224(79-52-149(246)204-65-92-288-96-100-292-115-155(252)216-169(122(3)238)143(243)106-126(32-11-16-59-192)177(273)233-76-27-44-139(233)181(277)229-72-23-40-135(229)173(269)214-131(186(284)285)36-19-61-208-188(198)199)80-53-150(247)205-66-93-289-97-101-293-116-156(253)217-170(123(4)239)144(244)107-127(33-12-17-60-193)178(274)234-77-28-45-140(234)182(278)230-73-24-41-136(230)174(270)215-132(187(286)287)37-20-62-209-189(200)201/h120-127,129-140,145,167-170,236-239H,5-119,190-193H2,1-4H3,(H3,194,195)(H3,196,197)(H,202,245)(H,203,251)(H,204,246)(H,205,247)(H,206,248)(H,207,249)(H,210,250)(H,211,256)(H,212,267)(H,213,268)(H,214,269)(H,215,270)(H,216,252)(H,217,253)(H,218,254)(H,219,255)(H,261,262)(H,263,264)(H,265,266)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H4,198,199,208)(H4,200,201,209)/t120-,121+,122-,123-,124-,125-,126-,127-,129+,130+,131+,132+,133?,134-,135+,136+,137-,138+,139+,140?,145?,167+,168+,169+,170+/m1/s1
InChIKeyWCOHVQADGQVBRJ-DTDOUGKWSA-N
XLogP-12.87
TPSA1568.18 Ų
H-Bond Donors41
H-Bond Acceptors66
Rotatable Bonds151
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004224.94
LogP ≤ 5-12.87
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1066

Analyze (2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[1-[(2R)-1-[(2R,5S,6R)-5-acetamido-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-amino-7-iminoheptanoic acid;(2S)-2-[[(2R)-1-[(2S)-1-[(2R,5S,6S)-5-[[2-[2-[2-[3-[[2-[3-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]-[6-[bis[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-3,6-dioxohexyl]amino]propanoylamino]acetyl]-[3-[2-(2-ethoxyethoxy)ethylamino]-3-oxopropyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-amino-7-iminoheptanoic acid;(2S)-2-[[(2S)-1-[1-[(2R,5S,6R)-2-(4-aminobutyl)-5-[(2-ethoxyacetyl)amino]-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S,6R)-2-(4-aminobutyl)-5-[(2-ethoxyacetyl)amino]-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 158799664
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid
CID 172982295
2-[[1-[1-[6-amino-2-[[2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[1-[[6-amino-1-[2-[2-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[bis[3-[2-[2-[2-[[1-[[6-amino-1-[2-[2-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[6-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-6-oxohexanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;molecular hydrogen
CID 172917255
(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 90656835
(4R)-4-amino-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-[1-[2-(6-aminohexanoylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 121371521
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[3-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 90656850
(4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 177491808
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-amino-3-[1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanamide
CID 162650108
(2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]methoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 159212689
2-[4-[2-[[2-[[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 25259496
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[2-[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 172898570
4-[[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-5-[[1-[[1-amino-6-[[2-[2-[2-[[17-imino-17-(2-iminohydrazinyl)heptadecanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 123281917

Frequently Asked Questions

What is the IUPAC name of (2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid?
The IUPAC name of (2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid (CID 160778792) is (2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid.
What is the SMILES notation for (2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid?
The canonical SMILES for (2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid is [H]/N=C(\N)CCCC[C@H](NC(=O)C1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCC/C(N)=N/[H])C(=O)O)[C@H](C)O)C(=O)CNC(=O)CCN(CCC(=O)CCC(=O)N(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N1CCCC1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)C(=O)CNC(=O)CSC1CC(=O)N(CCCCC(=O)NCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1=O)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid?
The InChIKey is WCOHVQADGQVBRJ-DTDOUGKWSA-N. The full InChI is InChI=1S/C189H316N46O60S/c1-120(236)167(141(241)104-124(30-9-14-57-190)175(271)231-74-25-42-137(231)179(275)227-70-21-38-133(227)171(267)212-129(184(280)281)34-5-7-46-146(194)195)218-157(254)117-294-102-98-290-94-67-206-151(248)54-81-226(82-55-152(249)207-68-95-291-99-103-295-118-158(255)219-168(121(2)237)142(242)105-125(31-10-15-58-191)176(272)232-75-26-43-138(232)180(276)228-71-22-39-134(228)172(268)213-130(185(282)283)35-6-8-47-147(196)197)162(259)109-210-153(250)56-83-225(163(260)110-211-159(256)119-296-145-108-161(258)235(183(145)279)69-18-13-48-148(245)202-63-29-64-203-154(251)111-220-84-86-221(112-164(261)262)88-90-223(114-166(265)266)91-89-222(87-85-220)113-165(263)264)78-51-128(240)49-50-160(257)224(79-52-149(246)204-65-92-288-96-100-292-115-155(252)216-169(122(3)238)143(243)106-126(32-11-16-59-192)177(273)233-76-27-44-139(233)181(277)229-72-23-40-135(229)173(269)214-131(186(284)285)36-19-61-208-188(198)199)80-53-150(247)205-66-93-289-97-101-293-116-156(253)217-170(123(4)239)144(244)107-127(33-12-17-60-193)178(274)234-77-28-45-140(234)182(278)230-73-24-41-136(230)174(270)215-132(187(286)287)37-20-62-209-189(200)201/h120-127,129-140,145,167-170,236-239H,5-119,190-193H2,1-4H3,(H3,194,195)(H3,196,197)(H,202,245)(H,203,251)(H,204,246)(H,205,247)(H,206,248)(H,207,249)(H,210,250)(H,211,256)(H,212,267)(H,213,268)(H,214,269)(H,215,270)(H,216,252)(H,217,253)(H,218,254)(H,219,255)(H,261,262)(H,263,264)(H,265,266)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H4,198,199,208)(H4,200,201,209)/t120-,121+,122-,123-,124-,125-,126-,127-,129+,130+,131+,132+,133?,134-,135+,136+,137-,138+,139+,140?,145?,167+,168+,169+,170+/m1/s1.
What are the key properties of (2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid?
(2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid has a molecular weight of 4224.94 g/mol, XLogP of -12.87, 151 rotatable bonds, 41 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-amino-2-[[1-[(2R)-1-[(2R,5S,6R)-5-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3S,6R)-10-amino-6-[(2S)-2-[(2R)-2-[[(1S)-6-amino-1-carboxy-6-iminohexyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[6-[[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2R,3S,6R)-10-amino-6-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-4-oxodecan-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3,6-dioxohexyl]-[2-[[2-[2,5-dioxo-1-[5-oxo-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propylamino]pentyl]pyrrolidin-3-yl]sulfanylacetyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoic acid is sourced from PubChem (CID 160778792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).