3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid

C112H163N27O32S3 — CID 156623841

About 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid

3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid (PubChem CID 156623841) has the molecular formula C112H163N27O32S3 and a molecular weight of 2495.89 g/mol. Its IUPAC name is 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid
• PubChem CID: 156623841
• Molecular Formula: C112H163N27O32S3
• Molecular Weight: 2495.89 g/mol
• Exact Mass: 2494.11
• IUPAC Name: 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CSCCCOc3cc(cc(c3)OCCCSC[C@@H](NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCN)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2)OCCCSC[C@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C112H163N27O32S3/c1-63(2)98-110(166)122-79(46-97(155)156)103(159)117-49-84(141)119-77(41-67-47-115-74-27-19-17-25-72(67)74)105(161)127-99(64(3)4)112(168)139-34-21-29-83(139)109(165)123-80(101(114)157)60-172-38-22-35-169-69-43-70-45-71(44-69)171-37-24-40-174-62-82(108(164)128-100(66(6)140)111(167)120-76(30-31-96(153)154)104(160)125-81(61-173-39-23-36-170-70)107(163)121-78(106(162)126-98)42-68-48-116-75-28-20-18-26-73(68)75)124-102(158)65(5)118-85(142)50-129(7)87(144)52-131(9)89(146)54-133(11)91(148)56-135(13)93(150)58-137(15)95(152)59-138(16)94(151)57-136(14)92(149)55-134(12)90(147)53-132(10)88(145)51-130(8)86(143)32-33-113/h17-20,25-28,43-45,47-48,63-66,76-83,98-100,115-116,140H,21-24,29-42,46,49-62,113H2,1-16H3,(H2,114,157)(H,117,159)(H,118,142)(H,119,141)(H,120,167)(H,121,163)(H,122,166)(H,123,165)(H,124,158)(H,125,160)(H,126,162)(H,127,161)(H,128,164)(H,153,154)(H,155,156)/t65-,66+,76+,77-,78+,79-,80-,81-,82-,83-,98+,99-,100+/m1/s1
• InChIKey: FLKARICBQAXHBD-QAMQVFCZSA-N
• XLogP: -6.42
• TPSA: 795.82 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 38
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2495.89
LogP ≤ 5	-6.42
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid?

The IUPAC name of 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid (CID 156623841) is 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid.

What is the SMILES notation for 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid?

The canonical SMILES for 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid is CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CSCCCOc3cc(cc(c3)OCCCSC[C@@H](NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCN)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2)OCCCSC[C@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC1=O.

What is the InChIKey of 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid?

The InChIKey is FLKARICBQAXHBD-QAMQVFCZSA-N. The full InChI is InChI=1S/C112H163N27O32S3/c1-63(2)98-110(166)122-79(46-97(155)156)103(159)117-49-84(141)119-77(41-67-47-115-74-27-19-17-25-72(67)74)105(161)127-99(64(3)4)112(168)139-34-21-29-83(139)109(165)123-80(101(114)157)60-172-38-22-35-169-69-43-70-45-71(44-69)171-37-24-40-174-62-82(108(164)128-100(66(6)140)111(167)120-76(30-31-96(153)154)104(160)125-81(61-173-39-23-36-170-70)107(163)121-78(106(162)126-98)42-68-48-116-75-28-20-18-26-73(68)75)124-102(158)65(5)118-85(142)50-129(7)87(144)52-131(9)89(146)54-133(11)91(148)56-135(13)93(150)58-137(15)95(152)59-138(16)94(151)57-136(14)92(149)55-134(12)90(147)53-132(10)88(145)51-130(8)86(143)32-33-113/h17-20,25-28,43-45,47-48,63-66,76-83,98-100,115-116,140H,21-24,29-42,46,49-62,113H2,1-16H3,(H2,114,157)(H,117,159)(H,118,142)(H,119,141)(H,120,167)(H,121,163)(H,122,166)(H,123,165)(H,124,158)(H,125,160)(H,126,162)(H,127,161)(H,128,164)(H,153,154)(H,155,156)/t65-,66+,76+,77-,78+,79-,80-,81-,82-,83-,98+,99-,100+/m1/s1.

What are the key properties of 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid?

3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid has a molecular weight of 2495.89 g/mol, XLogP of -6.42, 38 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid is sourced from PubChem (CID 156623841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).