2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid

C109H144N24O31S — CID 157390743

About 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid

2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid (PubChem CID 157390743) has the molecular formula C109H144N24O31S and a molecular weight of 2318.55 g/mol. Its IUPAC name is 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid
• PubChem CID: 157390743
• Molecular Formula: C109H144N24O31S
• Molecular Weight: 2318.55 g/mol
• Exact Mass: 2317.02
• IUPAC Name: 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
• InChI: InChI=1S/C109H144N24O31S/c1-59(2)69-46-85(138)72(47-91(144)145)122-94(150)60(3)127(5)107(163)80-29-20-40-133(80)105(161)77(49-93(148)149)120-88(141)53-117-99(155)84(56-135)131(9)104(160)76(48-92(146)147)124-96(152)73(41-63-30-34-66(136)35-31-63)123-97(153)74(45-65-50-114-70-26-17-16-25-68(65)70)119-90(143)58-165-57-78(95(151)115-51-86(110)139)125-100(156)79-28-19-39-132(79)108(164)82(44-62-23-14-11-15-24-62)129(7)103(159)75(42-64-32-36-67(137)37-33-64)121-89(142)54-126(4)106(162)81(43-61-21-12-10-13-22-61)128(6)102(158)71(27-18-38-113-109(111)112)118-87(140)52-116-98(154)83(55-134)130(8)101(69)157/h10-17,21-26,30-37,50,59-60,69,71-84,114,134-137H,18-20,27-29,38-49,51-58H2,1-9H3,(H2,110,139)(H,115,151)(H,116,154)(H,117,155)(H,118,140)(H,119,143)(H,120,141)(H,121,142)(H,122,150)(H,123,153)(H,124,152)(H,125,156)(H,144,145)(H,146,147)(H,148,149)(H4,111,112,113)/t60-,69-,71-,72-,73-,74+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
• InChIKey: BLYXJYHDODJGTI-YBRCTMGUSA-N
• XLogP: -5.95
• TPSA: 813.25 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2318.55
LogP ≤ 5	-5.95
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid?

The IUPAC name of 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid (CID 157390743) is 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid.

What is the SMILES notation for 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid?

The canonical SMILES for 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O.

What is the InChIKey of 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid?

The InChIKey is BLYXJYHDODJGTI-YBRCTMGUSA-N. The full InChI is InChI=1S/C109H144N24O31S/c1-59(2)69-46-85(138)72(47-91(144)145)122-94(150)60(3)127(5)107(163)80-29-20-40-133(80)105(161)77(49-93(148)149)120-88(141)53-117-99(155)84(56-135)131(9)104(160)76(48-92(146)147)124-96(152)73(41-63-30-34-66(136)35-31-63)123-97(153)74(45-65-50-114-70-26-17-16-25-68(65)70)119-90(143)58-165-57-78(95(151)115-51-86(110)139)125-100(156)79-28-19-39-132(79)108(164)82(44-62-23-14-11-15-24-62)129(7)103(159)75(42-64-32-36-67(137)37-33-64)121-89(142)54-126(4)106(162)81(43-61-21-12-10-13-22-61)128(6)102(158)71(27-18-38-113-109(111)112)118-87(140)52-116-98(154)83(55-134)130(8)101(69)157/h10-17,21-26,30-37,50,59-60,69,71-84,114,134-137H,18-20,27-29,38-49,51-58H2,1-9H3,(H2,110,139)(H,115,151)(H,116,154)(H,117,155)(H,118,140)(H,119,143)(H,120,141)(H,121,142)(H,122,150)(H,123,153)(H,124,152)(H,125,156)(H,144,145)(H,146,147)(H,148,149)(H4,111,112,113)/t60-,69-,71-,72-,73-,74+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1.

What are the key properties of 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid?

2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid has a molecular weight of 2318.55 g/mol, XLogP of -5.95, 26 rotatable bonds, 23 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,9S,12S,15S,18R,24R,27S,33S,36S,42S,45S,51S,54S,57S,60S,63S)-24-[(2-amino-2-oxoethyl)carbamoyl]-33,42-dibenzyl-45-(3-carbamimidamidopropyl)-3,12-bis(carboxymethyl)-9,51-bis(hydroxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-10,34,40,43,52,60,61-heptamethyl-2,5,8,11,14,17,20,26,32,35,38,41,44,47,50,53,56,59,62-nonadecaoxo-54-propan-2-yl-22-thia-1,4,7,10,13,16,19,25,31,34,37,40,43,46,49,52,58,61-octadecazatricyclo[61.3.0.027,31]hexahexacontan-57-yl]acetic acid is sourced from PubChem (CID 157390743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).