2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid

C87H115N19O19S — CID 176738026

About 2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid

2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid (PubChem CID 176738026) has the molecular formula C87H115N19O19S and a molecular weight of 1763.06 g/mol. Its IUPAC name is 2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid
• PubChem CID: 176738026
• Molecular Formula: C87H115N19O19S
• Molecular Weight: 1763.06 g/mol
• Exact Mass: 1761.83
• IUPAC Name: 2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C87H115N19O19S/c1-48(2)37-60-78(117)101-66(76(115)93-43-69(89)109)46-126-47-71(111)94-63(41-68(88)108)81(120)97-61(38-51-23-29-56(30-24-51)54-17-11-9-12-18-54)80(119)100-65(40-52-25-31-57(32-26-52)55-19-13-10-14-20-55)85(124)105(8)45-72(112)106-36-16-22-67(106)83(122)98-64(42-73(113)114)82(121)95-59(21-15-35-92-87(90)91)77(116)103-75(50(5)6)86(125)104(7)44-70(110)102-74(49(3)4)84(123)99-62(79(118)96-60)39-53-27-33-58(107)34-28-53/h9-14,17-20,23-34,48-50,59-67,74-75,107H,15-16,21-22,35-47H2,1-8H3,(H2,88,108)(H2,89,109)(H,93,115)(H,94,111)(H,95,121)(H,96,118)(H,97,120)(H,98,122)(H,99,123)(H,100,119)(H,101,117)(H,102,110)(H,103,116)(H,113,114)(H4,90,91,92)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,74-,75-/m0/s1
• InChIKey: ZIQQNUIBAGBMHC-IUAWNAMMSA-N
• XLogP: -1.17
• TPSA: 586.64 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.06
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

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-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid?

The IUPAC name of 2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid (CID 176738026) is 2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid.

What is the SMILES notation for 2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid?

The canonical SMILES for 2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of 2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid?

The InChIKey is ZIQQNUIBAGBMHC-IUAWNAMMSA-N. The full InChI is InChI=1S/C87H115N19O19S/c1-48(2)37-60-78(117)101-66(76(115)93-43-69(89)109)46-126-47-71(111)94-63(41-68(88)108)81(120)97-61(38-51-23-29-56(30-24-51)54-17-11-9-12-18-54)80(119)100-65(40-52-25-31-57(32-26-52)55-19-13-10-14-20-55)85(124)105(8)45-72(112)106-36-16-22-67(106)83(122)98-64(42-73(113)114)82(121)95-59(21-15-35-92-87(90)91)77(116)103-75(50(5)6)86(125)104(7)44-70(110)102-74(49(3)4)84(123)99-62(79(118)96-60)39-53-27-33-58(107)34-28-53/h9-14,17-20,23-34,48-50,59-67,74-75,107H,15-16,21-22,35-47H2,1-8H3,(H2,88,108)(H2,89,109)(H,93,115)(H,94,111)(H,95,121)(H,96,118)(H,97,120)(H,98,122)(H,99,123)(H,100,119)(H,101,117)(H,102,110)(H,103,116)(H,113,114)(H4,90,91,92)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,74-,75-/m0/s1.

What are the key properties of 2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid?

2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid has a molecular weight of 1763.06 g/mol, XLogP of -1.17, 23 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid is sourced from PubChem (CID 176738026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).