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

C99H129N23O20S — CID 176737987

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

2-[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2S)-butan-2-yl]-24-tert-butyl-6-(3-carbamimidamidopropyl)-18-[[4-[4-[[3-(carboxymethyl)benzoyl]amino]phenyl]phenyl]methyl]-12,36-bis(1H-imidazol-5-ylmethyl)-16-methyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-21-[(4-phenylphenyl)methyl]-39-propan-2-yl-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-9-yl]acetic acid (PubChem CID 176737987) has the molecular formula C99H129N23O20S and a molecular weight of 1993.33 g/mol. Its IUPAC name is 2-[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2S)-butan-2-yl]-24-tert-butyl-6-(3-carbamimidamidopropyl)-18-[[4-[4-[[3-(carboxymethyl)benzoyl]amino]phenyl]phenyl]methyl]-12,36-bis(1H-imidazol-5-ylmethyl)-16-methyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-21-[(4-phenylphenyl)methyl]-39-propan-2-yl-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2S)-butan-2-yl]-24-tert-butyl-6-(3-carbamimidamidopropyl)-18-[[4-[4-[[3-(carboxymethyl)benzoyl]amino]phenyl]phenyl]methyl]-12,36-bis(1H-imidazol-5-ylmethyl)-16-methyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-21-[(4-phenylphenyl)methyl]-39-propan-2-yl-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-9-yl]acetic acid
• PubChem CID: 176737987
• Molecular Formula: C99H129N23O20S
• Molecular Weight: 1993.33 g/mol
• Exact Mass: 1991.95
• IUPAC Name: 2-[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2S)-butan-2-yl]-24-tert-butyl-6-(3-carbamimidamidopropyl)-18-[[4-[4-[[3-(carboxymethyl)benzoyl]amino]phenyl]phenyl]methyl]-12,36-bis(1H-imidazol-5-ylmethyl)-16-methyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-21-[(4-phenylphenyl)methyl]-39-propan-2-yl-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-9-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccc(NC(=O)c4cccc(CC(=O)O)c4)cc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O
• InChI: InChI=1S/C99H129N23O20S/c1-11-56(6)83-97(142)122-37-17-23-76(122)93(138)119-82(55(4)5)94(139)114-72(44-67-47-104-53-108-67)91(136)112-69(38-54(2)3)88(133)117-75(86(131)106-48-77(100)123)50-143-51-79(125)118-84(99(7,8)9)95(140)115-70(40-57-24-28-61(29-25-57)60-19-13-12-14-20-60)89(134)116-74(41-58-26-30-62(31-27-58)63-32-34-65(35-33-63)109-85(130)64-21-15-18-59(39-64)42-80(126)127)96(141)121(10)49-78(124)110-71(43-66-46-103-52-107-66)90(135)113-73(45-81(128)129)92(137)111-68(87(132)120-83)22-16-36-105-98(101)102/h12-15,18-21,24-35,39,46-47,52-56,68-76,82-84H,11,16-17,22-23,36-38,40-45,48-51H2,1-10H3,(H2,100,123)(H,103,107)(H,104,108)(H,106,131)(H,109,130)(H,110,124)(H,111,137)(H,112,136)(H,113,135)(H,114,139)(H,115,140)(H,116,134)(H,117,133)(H,118,125)(H,119,138)(H,120,132)(H,126,127)(H,128,129)(H4,101,102,105)/t56-,68+,69-,70-,71-,72-,73-,74-,75-,76-,82-,83-,84+/m0/s1
• InChIKey: DDTXIIHGEIAYQD-FDXRKZTRSA-N
• XLogP: 1.28
• TPSA: 655.87 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1993.33
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of 2-[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2S)-butan-2-yl]-24-tert-butyl-6-(3-carbamimidamidopropyl)-18-[[4-[4-[[3-(carboxymethyl)benzoyl]amino]phenyl]phenyl]methyl]-12,36-bis(1H-imidazol-5-ylmethyl)-16-methyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-21-[(4-phenylphenyl)methyl]-39-propan-2-yl-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-9-yl]acetic acid (CID 176737987) is 2-[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2S)-butan-2-yl]-24-tert-butyl-6-(3-carbamimidamidopropyl)-18-[[4-[4-[[3-(carboxymethyl)benzoyl]amino]phenyl]phenyl]methyl]-12,36-bis(1H-imidazol-5-ylmethyl)-16-methyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-21-[(4-phenylphenyl)methyl]-39-propan-2-yl-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-9-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2S)-butan-2-yl]-24-tert-butyl-6-(3-carbamimidamidopropyl)-18-[[4-[4-[[3-(carboxymethyl)benzoyl]amino]phenyl]phenyl]methyl]-12,36-bis(1H-imidazol-5-ylmethyl)-16-methyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-21-[(4-phenylphenyl)methyl]-39-propan-2-yl-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-9-yl]acetic acid is [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccc(NC(=O)c4cccc(CC(=O)O)c4)cc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O.

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

The InChIKey is DDTXIIHGEIAYQD-FDXRKZTRSA-N. The full InChI is InChI=1S/C99H129N23O20S/c1-11-56(6)83-97(142)122-37-17-23-76(122)93(138)119-82(55(4)5)94(139)114-72(44-67-47-104-53-108-67)91(136)112-69(38-54(2)3)88(133)117-75(86(131)106-48-77(100)123)50-143-51-79(125)118-84(99(7,8)9)95(140)115-70(40-57-24-28-61(29-25-57)60-19-13-12-14-20-60)89(134)116-74(41-58-26-30-62(31-27-58)63-32-34-65(35-33-63)109-85(130)64-21-15-18-59(39-64)42-80(126)127)96(141)121(10)49-78(124)110-71(43-66-46-103-52-107-66)90(135)113-73(45-81(128)129)92(137)111-68(87(132)120-83)22-16-36-105-98(101)102/h12-15,18-21,24-35,39,46-47,52-56,68-76,82-84H,11,16-17,22-23,36-38,40-45,48-51H2,1-10H3,(H2,100,123)(H,103,107)(H,104,108)(H,106,131)(H,109,130)(H,110,124)(H,111,137)(H,112,136)(H,113,135)(H,114,139)(H,115,140)(H,116,134)(H,117,133)(H,118,125)(H,119,138)(H,120,132)(H,126,127)(H,128,129)(H4,101,102,105)/t56-,68+,69-,70-,71-,72-,73-,74-,75-,76-,82-,83-,84+/m0/s1.

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

2-[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2S)-butan-2-yl]-24-tert-butyl-6-(3-carbamimidamidopropyl)-18-[[4-[4-[[3-(carboxymethyl)benzoyl]amino]phenyl]phenyl]methyl]-12,36-bis(1H-imidazol-5-ylmethyl)-16-methyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-21-[(4-phenylphenyl)methyl]-39-propan-2-yl-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-9-yl]acetic acid has a molecular weight of 1993.33 g/mol, XLogP of 1.28, 28 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2S)-butan-2-yl]-24-tert-butyl-6-(3-carbamimidamidopropyl)-18-[[4-[4-[[3-(carboxymethyl)benzoyl]amino]phenyl]phenyl]methyl]-12,36-bis(1H-imidazol-5-ylmethyl)-16-methyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-21-[(4-phenylphenyl)methyl]-39-propan-2-yl-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-9-yl]acetic acid is sourced from PubChem (CID 176737987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).