2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid

C91H123N21O17S — CID 176738008

About 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid

2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid (PubChem CID 176738008) has the molecular formula C91H123N21O17S and a molecular weight of 1815.18 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid
• PubChem CID: 176738008
• Molecular Formula: C91H123N21O17S
• Molecular Weight: 1815.18 g/mol
• Exact Mass: 1813.91
• IUPAC Name: 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-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](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C91H123N21O17S/c1-52(2)43-64-81(121)107-69(78(118)99-48-72(92)113)50-130-51-73(114)100-65(44-55-21-11-8-12-22-55)82(122)104-66(45-56-31-35-60(36-32-56)58-23-13-9-14-24-58)83(123)106-68(46-57-33-37-61(38-34-57)59-25-15-10-16-26-59)88(128)110(7)49-74(115)111-41-19-29-70(111)85(125)105-67(47-75(116)117)84(124)101-63(28-18-40-98-91(95)96)80(120)109-77(54(5)6)89(129)112-42-20-30-71(112)86(126)108-76(53(3)4)87(127)102-62(79(119)103-64)27-17-39-97-90(93)94/h8-16,21-26,31-38,52-54,62-71,76-77H,17-20,27-30,39-51H2,1-7H3,(H2,92,113)(H,99,118)(H,100,114)(H,101,124)(H,102,127)(H,103,119)(H,104,122)(H,105,125)(H,106,123)(H,107,121)(H,108,126)(H,109,120)(H,116,117)(H4,93,94,97)(H4,95,96,98)/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-/m0/s1
• InChIKey: LUSOUHNVCIJPFQ-ADXPHOIBSA-N
• XLogP: 0.04
• TPSA: 585.22 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.18
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

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,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid (CID 176738008) is 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-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](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])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 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The InChIKey is LUSOUHNVCIJPFQ-ADXPHOIBSA-N. The full InChI is InChI=1S/C91H123N21O17S/c1-52(2)43-64-81(121)107-69(78(118)99-48-72(92)113)50-130-51-73(114)100-65(44-55-21-11-8-12-22-55)82(122)104-66(45-56-31-35-60(36-32-56)58-23-13-9-14-24-58)83(123)106-68(46-57-33-37-61(38-34-57)59-25-15-10-16-26-59)88(128)110(7)49-74(115)111-41-19-29-70(111)85(125)105-67(47-75(116)117)84(124)101-63(28-18-40-98-91(95)96)80(120)109-77(54(5)6)89(129)112-42-20-30-71(112)86(126)108-76(53(3)4)87(127)102-62(79(119)103-64)27-17-39-97-90(93)94/h8-16,21-26,31-38,52-54,62-71,76-77H,17-20,27-30,39-51H2,1-7H3,(H2,92,113)(H,99,118)(H,100,114)(H,101,124)(H,102,127)(H,103,119)(H,104,122)(H,105,125)(H,106,123)(H,107,121)(H,108,126)(H,109,120)(H,116,117)(H4,93,94,97)(H4,95,96,98)/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid has a molecular weight of 1815.18 g/mol, XLogP of 0.04, 25 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid is sourced from PubChem (CID 176738008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).