tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid

C207H356F3N43O55S2 — CID 157462179

IUPACtert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid
SMILESCC(=O)CCCNC(=O)CCC(CCC(=O)CCCNC(C)=O)(CCC(=O)NCCCC(C)=O)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(=O)C(F)(F)F)NC(=O)CCCCc1cn(CCCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)NCCNC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NC(CCC(=O)NCCNC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C)nn1.CN.O=C(O)CCSSc1ccccn1
InChIInChI=1S/C198H342F3N41O53.C8H9NO2S2.CH5N/c1-136(243)45-41-101-208-149(255)56-78-190(76-52-145(251)48-43-100-202-138(3)245,79-57-150(256)209-102-42-46-137(2)244)133-147(253)55-83-193(98-74-169(275)236-194(84-60-153(259)210-109-104-203-139(4)246,85-61-154(260)211-110-105-204-140(5)247)86-62-155(261)212-111-106-205-141(6)248,99-75-170(276)237-195(87-63-156(262)213-112-107-206-142(7)249,88-64-157(263)214-113-108-207-143(8)250)89-65-158(264)215-114-123-224-171(277)198(199,200)201)235-166(272)51-39-38-47-144-135-242(241-240-144)132-40-36-37-50-165(271)234-192(82-54-148(254)134-191(77-53-146(252)49-44-103-225-172(278)287-181(9,10)11,80-58-151(257)216-115-124-226-173(279)288-182(12,13)14)81-59-152(258)217-116-125-227-174(280)289-183(15,16)17,96-72-167(273)238-196(90-66-159(265)218-117-126-228-175(281)290-184(18,19)20,91-67-160(266)219-118-127-229-176(282)291-185(21,22)23)92-68-161(267)220-119-128-230-177(283)292-186(24,25)26)97-73-168(274)239-197(93-69-162(268)221-120-129-231-178(284)293-187(27,28)29,94-70-163(269)222-121-130-232-179(285)294-188(30,31)32)95-71-164(270)223-122-131-233-180(286)295-189(33,34)35;10-8(11)4-6-12-13-7-3-1-2-5-9-7;1-2/h135H,36-134H2,1-35H3,(H,202,245)(H,203,246)(H,204,247)(H,205,248)(H,206,249)(H,207,250)(H,208,255)(H,209,256)(H,210,259)(H,211,260)(H,212,261)(H,213,262)(H,214,263)(H,215,264)(H,216,257)(H,217,258)(H,218,265)(H,219,266)(H,220,267)(H,221,268)(H,222,269)(H,223,270)(H,224,277)(H,225,278)(H,226,279)(H,227,280)(H,228,281)(H,229,282)(H,230,283)(H,231,284)(H,232,285)(H,233,286)(H,234,271)(H,235,272)(H,236,275)(H,237,276)(H,238,273)(H,239,274);1-3,5H,4,6H2,(H,10,11);2H2,1H3
InChIKeyBUAZFIWHAJUJGP-UHFFFAOYSA-N
MW4448.50 g/mol
LogP11.68
Rot. Bonds156

About tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid

tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid (PubChem CID 157462179) has the molecular formula C207H356F3N43O55S2 and a molecular weight of 4448.50 g/mol. Its IUPAC name is tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid.

Molecular Properties

Compound Nametert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid
PubChem CID157462179
Molecular FormulaC207H356F3N43O55S2
Molecular Weight4448.50 g/mol
Exact Mass4445.58
IUPAC Nametert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid
SMILESCC(=O)CCCNC(=O)CCC(CCC(=O)CCCNC(C)=O)(CCC(=O)NCCCC(C)=O)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(=O)C(F)(F)F)NC(=O)CCCCc1cn(CCCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)NCCNC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NC(CCC(=O)NCCNC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C)nn1.CN.O=C(O)CCSSc1ccccn1
InChIInChI=1S/C198H342F3N41O53.C8H9NO2S2.CH5N/c1-136(243)45-41-101-208-149(255)56-78-190(76-52-145(251)48-43-100-202-138(3)245,79-57-150(256)209-102-42-46-137(2)244)133-147(253)55-83-193(98-74-169(275)236-194(84-60-153(259)210-109-104-203-139(4)246,85-61-154(260)211-110-105-204-140(5)247)86-62-155(261)212-111-106-205-141(6)248,99-75-170(276)237-195(87-63-156(262)213-112-107-206-142(7)249,88-64-157(263)214-113-108-207-143(8)250)89-65-158(264)215-114-123-224-171(277)198(199,200)201)235-166(272)51-39-38-47-144-135-242(241-240-144)132-40-36-37-50-165(271)234-192(82-54-148(254)134-191(77-53-146(252)49-44-103-225-172(278)287-181(9,10)11,80-58-151(257)216-115-124-226-173(279)288-182(12,13)14)81-59-152(258)217-116-125-227-174(280)289-183(15,16)17,96-72-167(273)238-196(90-66-159(265)218-117-126-228-175(281)290-184(18,19)20,91-67-160(266)219-118-127-229-176(282)291-185(21,22)23)92-68-161(267)220-119-128-230-177(283)292-186(24,25)26)97-73-168(274)239-197(93-69-162(268)221-120-129-231-178(284)293-187(27,28)29,94-70-163(269)222-121-130-232-179(285)294-188(30,31)32)95-71-164(270)223-122-131-233-180(286)295-189(33,34)35;10-8(11)4-6-12-13-7-3-1-2-5-9-7;1-2/h135H,36-134H2,1-35H3,(H,202,245)(H,203,246)(H,204,247)(H,205,248)(H,206,249)(H,207,250)(H,208,255)(H,209,256)(H,210,259)(H,211,260)(H,212,261)(H,213,262)(H,214,263)(H,215,264)(H,216,257)(H,217,258)(H,218,265)(H,219,266)(H,220,267)(H,221,268)(H,222,269)(H,223,270)(H,224,277)(H,225,278)(H,226,279)(H,227,280)(H,228,281)(H,229,282)(H,230,283)(H,231,284)(H,232,285)(H,233,286)(H,234,271)(H,235,272)(H,236,275)(H,237,276)(H,238,273)(H,239,274);1-3,5H,4,6H2,(H,10,11);2H2,1H3
InChIKeyBUAZFIWHAJUJGP-UHFFFAOYSA-N
XLogP11.68
TPSA1398.21 Ų
H-Bond Donors40
H-Bond Acceptors61
Rotatable Bonds156
Heavy Atoms310
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004448.50
LogP ≤ 511.68
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1061

Analyze tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid?
The IUPAC name of tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid (CID 157462179) is tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid.
What is the SMILES notation for tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid?
The canonical SMILES for tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid is CC(=O)CCCNC(=O)CCC(CCC(=O)CCCNC(C)=O)(CCC(=O)NCCCC(C)=O)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(C)=O)(CCC(=O)NC(CCC(=O)NCCNC(C)=O)(CCC(=O)NCCNC(C)=O)CCC(=O)NCCNC(=O)C(F)(F)F)NC(=O)CCCCc1cn(CCCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)NCCNC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NC(CCC(=O)NCCNC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C)nn1.CN.O=C(O)CCSSc1ccccn1.
What is the InChIKey of tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid?
The InChIKey is BUAZFIWHAJUJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C198H342F3N41O53.C8H9NO2S2.CH5N/c1-136(243)45-41-101-208-149(255)56-78-190(76-52-145(251)48-43-100-202-138(3)245,79-57-150(256)209-102-42-46-137(2)244)133-147(253)55-83-193(98-74-169(275)236-194(84-60-153(259)210-109-104-203-139(4)246,85-61-154(260)211-110-105-204-140(5)247)86-62-155(261)212-111-106-205-141(6)248,99-75-170(276)237-195(87-63-156(262)213-112-107-206-142(7)249,88-64-157(263)214-113-108-207-143(8)250)89-65-158(264)215-114-123-224-171(277)198(199,200)201)235-166(272)51-39-38-47-144-135-242(241-240-144)132-40-36-37-50-165(271)234-192(82-54-148(254)134-191(77-53-146(252)49-44-103-225-172(278)287-181(9,10)11,80-58-151(257)216-115-124-226-173(279)288-182(12,13)14)81-59-152(258)217-116-125-227-174(280)289-183(15,16)17,96-72-167(273)238-196(90-66-159(265)218-117-126-228-175(281)290-184(18,19)20,91-67-160(266)219-118-127-229-176(282)291-185(21,22)23)92-68-161(267)220-119-128-230-177(283)292-186(24,25)26)97-73-168(274)239-197(93-69-162(268)221-120-129-231-178(284)293-187(27,28)29,94-70-163(269)222-121-130-232-179(285)294-188(30,31)32)95-71-164(270)223-122-131-233-180(286)295-189(33,34)35;10-8(11)4-6-12-13-7-3-1-2-5-9-7;1-2/h135H,36-134H2,1-35H3,(H,202,245)(H,203,246)(H,204,247)(H,205,248)(H,206,249)(H,207,250)(H,208,255)(H,209,256)(H,210,259)(H,211,260)(H,212,261)(H,213,262)(H,214,263)(H,215,264)(H,216,257)(H,217,258)(H,218,265)(H,219,266)(H,220,267)(H,221,268)(H,222,269)(H,223,270)(H,224,277)(H,225,278)(H,226,279)(H,227,280)(H,228,281)(H,229,282)(H,230,283)(H,231,284)(H,232,285)(H,233,286)(H,234,271)(H,235,272)(H,236,275)(H,237,276)(H,238,273)(H,239,274);1-3,5H,4,6H2,(H,10,11);2H2,1H3.
What are the key properties of tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid?
tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid has a molecular weight of 4448.50 g/mol, XLogP of 11.68, 156 rotatable bonds, 40 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid is sourced from PubChem (CID 157462179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).