3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid

C127H175N23O31S2 — CID 121336629

About 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid

3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid (PubChem CID 121336629) has the molecular formula C127H175N23O31S2 and a molecular weight of 2584.06 g/mol. Its IUPAC name is 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid
• PubChem CID: 121336629
• Molecular Formula: C127H175N23O31S2
• Molecular Weight: 2584.06 g/mol
• Exact Mass: 2582.23
• IUPAC Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC2SCC3NC(=O)NC32)C(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C127H175N23O31S2/c1-11-12-37-99-124(174)146(6)73-108(158)136-93(68-111(162)163)119(169)144-112(78(4)5)126(176)149(9)100(65-80-30-18-14-19-31-80)121(171)141-95(64-83-42-46-86(152)47-43-83)123(173)147(7)98(48-49-110(160)161)120(170)140-92(67-84-69-131-88-35-23-22-34-87(84)88)118(168)139-91(62-82-40-44-85(151)45-41-82)117(167)138-90(61-77(2)3)116(166)142-97(74-182-76-109(159)137-94(63-79-28-16-13-17-29-79)122(172)150(10)101(125(175)148(99)8)66-81-32-20-15-21-33-81)115(165)134-71-106(156)132-70-105(155)133-72-107(157)135-89(114(128)164)36-26-27-51-129-104(154)50-53-178-55-57-180-59-60-181-58-56-179-54-52-130-103(153)39-25-24-38-102-113-96(75-183-102)143-127(177)145-113/h13-23,28-35,40-47,69,77-78,89-102,112-113,131,151-152H,11-12,24-27,36-39,48-68,70-76H2,1-10H3,(H2,128,164)(H,129,154)(H,130,153)(H,132,156)(H,133,155)(H,134,165)(H,135,157)(H,136,158)(H,137,159)(H,138,167)(H,139,168)(H,140,170)(H,141,171)(H,142,166)(H,144,169)(H,160,161)(H,162,163)(H2,143,145,177)/t89-,90-,91-,92-,93-,94-,95-,96?,97-,98-,99-,100-,101-,102?,112-,113?/m0/s1
• InChIKey: FVXSICBPWDQKDW-ULQHKLPHSA-N
• XLogP: 0.86
• TPSA: 760.94 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 31
• Rotatable Bonds: 57
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2584.06
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid?

The IUPAC name of 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid (CID 121336629) is 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid?

The canonical SMILES for 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC2SCC3NC(=O)NC32)C(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid?

The InChIKey is FVXSICBPWDQKDW-ULQHKLPHSA-N. The full InChI is InChI=1S/C127H175N23O31S2/c1-11-12-37-99-124(174)146(6)73-108(158)136-93(68-111(162)163)119(169)144-112(78(4)5)126(176)149(9)100(65-80-30-18-14-19-31-80)121(171)141-95(64-83-42-46-86(152)47-43-83)123(173)147(7)98(48-49-110(160)161)120(170)140-92(67-84-69-131-88-35-23-22-34-87(84)88)118(168)139-91(62-82-40-44-85(151)45-41-82)117(167)138-90(61-77(2)3)116(166)142-97(74-182-76-109(159)137-94(63-79-28-16-13-17-29-79)122(172)150(10)101(125(175)148(99)8)66-81-32-20-15-21-33-81)115(165)134-71-106(156)132-70-105(155)133-72-107(157)135-89(114(128)164)36-26-27-51-129-104(154)50-53-178-55-57-180-59-60-181-58-56-179-54-52-130-103(153)39-25-24-38-102-113-96(75-183-102)143-127(177)145-113/h13-23,28-35,40-47,69,77-78,89-102,112-113,131,151-152H,11-12,24-27,36-39,48-68,70-76H2,1-10H3,(H2,128,164)(H,129,154)(H,130,153)(H,132,156)(H,133,155)(H,134,165)(H,135,157)(H,136,158)(H,137,159)(H,138,167)(H,139,168)(H,140,170)(H,141,171)(H,142,166)(H,144,169)(H,160,161)(H,162,163)(H2,143,145,177)/t89-,90-,91-,92-,93-,94-,95-,96?,97-,98-,99-,100-,101-,102?,112-,113?/m0/s1.

What are the key properties of 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid?

3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid has a molecular weight of 2584.06 g/mol, XLogP of 0.86, 57 rotatable bonds, 22 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[[2-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid is sourced from PubChem (CID 121336629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).