4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid

C97H125N19O20S — CID 176738005

About 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid

4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid (PubChem CID 176738005) has the molecular formula C97H125N19O20S and a molecular weight of 1909.25 g/mol. Its IUPAC name is 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid
• PubChem CID: 176738005
• Molecular Formula: C97H125N19O20S
• Molecular Weight: 1909.25 g/mol
• Exact Mass: 1907.91
• IUPAC Name: 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](CN2CCOCC2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C97H125N19O20S/c1-56(2)45-69-86(124)111-76(84(122)102-51-78(98)117)54-137-55-80(119)104-75(52-115-41-43-136-44-42-115)91(129)107-71(48-61-27-33-65(34-28-61)66-35-37-67(38-36-66)96(134)135)89(127)110-74(49-62-29-31-64(32-30-62)63-23-15-10-16-24-63)94(132)114(7)53-79(118)103-70(46-59-19-11-8-12-20-59)87(125)108-73(50-81(120)121)90(128)105-68(25-17-39-101-97(99)100)85(123)113-83(58(5)6)95(133)116-40-18-26-77(116)92(130)112-82(57(3)4)93(131)109-72(88(126)106-69)47-60-21-13-9-14-22-60/h8-16,19-24,27-38,56-58,68-77,82-83H,17-18,25-26,39-55H2,1-7H3,(H2,98,117)(H,102,122)(H,103,118)(H,104,119)(H,105,128)(H,106,126)(H,107,129)(H,108,125)(H,109,131)(H,110,127)(H,111,124)(H,112,130)(H,113,123)(H,120,121)(H,134,135)(H4,99,100,101)/t68-,69+,70+,71+,72+,73+,74+,75+,76+,77+,82+,83+/m1/s1
• InChIKey: NLTOIQSNNKWSHN-UVFPQYAMSA-N
• XLogP: 0.55
• TPSA: 581.88 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.25
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

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 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid (CID 176738005) is 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid is [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](CN2CCOCC2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid?

The InChIKey is NLTOIQSNNKWSHN-UVFPQYAMSA-N. The full InChI is InChI=1S/C97H125N19O20S/c1-56(2)45-69-86(124)111-76(84(122)102-51-78(98)117)54-137-55-80(119)104-75(52-115-41-43-136-44-42-115)91(129)107-71(48-61-27-33-65(34-28-61)66-35-37-67(38-36-66)96(134)135)89(127)110-74(49-62-29-31-64(32-30-62)63-23-15-10-16-24-63)94(132)114(7)53-79(118)103-70(46-59-19-11-8-12-20-59)87(125)108-73(50-81(120)121)90(128)105-68(25-17-39-101-97(99)100)85(123)113-83(58(5)6)95(133)116-40-18-26-77(116)92(130)112-82(57(3)4)93(131)109-72(88(126)106-69)47-60-21-13-9-14-22-60/h8-16,19-24,27-38,56-58,68-77,82-83H,17-18,25-26,39-55H2,1-7H3,(H2,98,117)(H,102,122)(H,103,118)(H,104,119)(H,105,128)(H,106,126)(H,107,129)(H,108,125)(H,109,131)(H,110,127)(H,111,124)(H,112,130)(H,113,123)(H,120,121)(H,134,135)(H4,99,100,101)/t68-,69+,70+,71+,72+,73+,74+,75+,76+,77+,82+,83+/m1/s1.

What are the key properties of 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid?

4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid has a molecular weight of 1909.25 g/mol, XLogP of 0.55, 26 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 176738005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).