(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

C169H291N39O51S — CID 158799664

IUPAC(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
SMILESCCOCC(=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)C(=O)O)[C@@H](C)O.CCOCC(=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)C(=O)O)[C@@H](C)O.[H]/N=C(\N)CCCC[C@H](NC(=O)C1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCC)C(=O)CNC(=O)CCN(CCC(=O)CCC(=O)N(CCC(=O)NCCOCC)CCC(=O)NCCOCC)C(=O)CNC(=O)CSC(C)=O)[C@H](C)O)C(=O)O
InChIInChI=1S/C77H132N16O25S.2C31H54N8O9.C30H51N7O8/c1-6-113-41-29-81-63(98)23-36-89(37-24-64(99)82-30-42-114-7-2)70(105)21-20-57(96)22-35-90(72(107)51-86-69(104)53-119-55(5)95)40-27-67(102)85-50-71(106)91(38-25-65(100)83-31-43-116-46-45-115-8-3)39-26-66(101)84-32-44-117-47-48-118-52-68(103)88-73(54(4)94)61(97)49-56(15-11-12-28-78)75(109)93-34-14-18-60(93)76(110)92-33-13-17-59(92)74(108)87-58(77(111)112)16-9-10-19-62(79)80;2*1-3-48-18-25(42)37-26(19(2)40)24(41)17-20(9-4-5-13-32)28(44)39-16-8-12-23(39)29(45)38-15-7-11-22(38)27(43)36-21(30(46)47)10-6-14-35-31(33)34;1-18(38)26(34-19(2)39)24(40)17-20(9-5-6-14-31)28(42)37-16-8-12-23(37)29(43)36-15-7-11-22(36)27(41)35-21(30(44)45)10-3-4-13-25(32)33/h54,56,58-60,73,94H,6-53,78H2,1-5H3,(H3,79,80)(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,104)(H,87,108)(H,88,103)(H,111,112);2*19-23,26,40H,3-18,32H2,1-2H3,(H,36,43)(H,37,42)(H,46,47)(H4,33,34,35);18,20-23,26,38H,3-17,31H2,1-2H3,(H3,32,33)(H,34,39)(H,35,41)(H,44,45)/t54-,56+,58-,59+,60-,73-;19-,20-,21+,22+,23?,26+;19-,20-,21+,22+,23+,26+;18-,20-,21+,22?,23-,26+/m0111/s1
InChIKeyITHYGBUMDXNXMP-SOINUNQCSA-N
MW3717.48 g/mol
LogP-7.06
Rot. Bonds130

About (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

(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 (PubChem CID 158799664) has the molecular formula C169H291N39O51S and a molecular weight of 3717.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158799664
Molecular FormulaC169H291N39O51S
Molecular Weight3717.48 g/mol
Exact Mass3715.11
IUPAC Name(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
SMILESCCOCC(=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)C(=O)O)[C@@H](C)O.CCOCC(=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)C(=O)O)[C@@H](C)O.[H]/N=C(\N)CCCC[C@H](NC(=O)C1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCC)C(=O)CNC(=O)CCN(CCC(=O)CCC(=O)N(CCC(=O)NCCOCC)CCC(=O)NCCOCC)C(=O)CNC(=O)CSC(C)=O)[C@H](C)O)C(=O)O
InChIInChI=1S/C77H132N16O25S.2C31H54N8O9.C30H51N7O8/c1-6-113-41-29-81-63(98)23-36-89(37-24-64(99)82-30-42-114-7-2)70(105)21-20-57(96)22-35-90(72(107)51-86-69(104)53-119-55(5)95)40-27-67(102)85-50-71(106)91(38-25-65(100)83-31-43-116-46-45-115-8-3)39-26-66(101)84-32-44-117-47-48-118-52-68(103)88-73(54(4)94)61(97)49-56(15-11-12-28-78)75(109)93-34-14-18-60(93)76(110)92-33-13-17-59(92)74(108)87-58(77(111)112)16-9-10-19-62(79)80;2*1-3-48-18-25(42)37-26(19(2)40)24(41)17-20(9-4-5-13-32)28(44)39-16-8-12-23(39)29(45)38-15-7-11-22(38)27(43)36-21(30(46)47)10-6-14-35-31(33)34;1-18(38)26(34-19(2)39)24(40)17-20(9-5-6-14-31)28(42)37-16-8-12-23(37)29(43)36-15-7-11-22(36)27(41)35-21(30(44)45)10-3-4-13-25(32)33/h54,56,58-60,73,94H,6-53,78H2,1-5H3,(H3,79,80)(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,104)(H,87,108)(H,88,103)(H,111,112);2*19-23,26,40H,3-18,32H2,1-2H3,(H,36,43)(H,37,42)(H,46,47)(H4,33,34,35);18,20-23,26,38H,3-17,31H2,1-2H3,(H3,32,33)(H,34,39)(H,35,41)(H,44,45)/t54-,56+,58-,59+,60-,73-;19-,20-,21+,22+,23?,26+;19-,20-,21+,22+,23+,26+;18-,20-,21+,22?,23-,26+/m0111/s1
InChIKeyITHYGBUMDXNXMP-SOINUNQCSA-N
XLogP-7.06
TPSA1369.81 Ų
H-Bond Donors34
H-Bond Acceptors56
Rotatable Bonds130
Heavy Atoms260
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003717.48
LogP ≤ 5-7.06
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1056

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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)-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
(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
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-(3-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102475418
(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)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 25086576
(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 10306145
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175692131
2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 12953180
(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10418641
1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 21053973
6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 18482385

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOCC(=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)C(=O)O)[C@@H](C)O.CCOCC(=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)C(=O)O)[C@@H](C)O.[H]/N=C(\N)CCCC[C@H](NC(=O)C1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCC)C(=O)CNC(=O)CCN(CCC(=O)CCC(=O)N(CCC(=O)NCCOCC)CCC(=O)NCCOCC)C(=O)CNC(=O)CSC(C)=O)[C@H](C)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is ITHYGBUMDXNXMP-SOINUNQCSA-N. The full InChI is InChI=1S/C77H132N16O25S.2C31H54N8O9.C30H51N7O8/c1-6-113-41-29-81-63(98)23-36-89(37-24-64(99)82-30-42-114-7-2)70(105)21-20-57(96)22-35-90(72(107)51-86-69(104)53-119-55(5)95)40-27-67(102)85-50-71(106)91(38-25-65(100)83-31-43-116-46-45-115-8-3)39-26-66(101)84-32-44-117-47-48-118-52-68(103)88-73(54(4)94)61(97)49-56(15-11-12-28-78)75(109)93-34-14-18-60(93)76(110)92-33-13-17-59(92)74(108)87-58(77(111)112)16-9-10-19-62(79)80;2*1-3-48-18-25(42)37-26(19(2)40)24(41)17-20(9-4-5-13-32)28(44)39-16-8-12-23(39)29(45)38-15-7-11-22(38)27(43)36-21(30(46)47)10-6-14-35-31(33)34;1-18(38)26(34-19(2)39)24(40)17-20(9-5-6-14-31)28(42)37-16-8-12-23(37)29(43)36-15-7-11-22(36)27(41)35-21(30(44)45)10-3-4-13-25(32)33/h54,56,58-60,73,94H,6-53,78H2,1-5H3,(H3,79,80)(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,104)(H,87,108)(H,88,103)(H,111,112);2*19-23,26,40H,3-18,32H2,1-2H3,(H,36,43)(H,37,42)(H,46,47)(H4,33,34,35);18,20-23,26,38H,3-17,31H2,1-2H3,(H3,32,33)(H,34,39)(H,35,41)(H,44,45)/t54-,56+,58-,59+,60-,73-;19-,20-,21+,22+,23?,26+;19-,20-,21+,22+,23+,26+;18-,20-,21+,22?,23-,26+/m0111/s1.
What are the key properties of (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?
(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 has a molecular weight of 3717.48 g/mol, XLogP of -7.06, 130 rotatable bonds, 34 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158799664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).