(2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C48H64N14O10 — CID 88944290

About (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 88944290) has the molecular formula C48H64N14O10 and a molecular weight of 997.13 g/mol. Its IUPAC name is (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 88944290
• Molecular Formula: C48H64N14O10
• Molecular Weight: 997.13 g/mol
• Exact Mass: 996.49
• IUPAC Name: (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C48H64N14O10/c1-3-4-14-33(56-27(2)63)41(65)58-35-17-18-40(64)54-25-39(46(70)61-38(47(71)72)21-29-23-53-32-15-9-8-13-31(29)32)62-42(66)34(16-10-19-52-48(49)50)57-44(68)36(20-28-11-6-5-7-12-28)59-45(69)37(60-43(35)67)22-30-24-51-26-55-30/h5-9,11-13,15,23-24,26,33-39,53H,3-4,10,14,16-22,25H2,1-2H3,(H,51,55)(H,54,64)(H,56,63)(H,57,68)(H,58,65)(H,59,69)(H,60,67)(H,61,70)(H,62,66)(H,71,72)(H4,49,50,52)/t33-,34-,35-,36+,37-,38-,39-/m0/s1
• InChIKey: XHJGHJGQNIFKTO-WNZMCKAXSA-N
• XLogP: -1.43
• TPSA: 378.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.13
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

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 (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 88944290) is (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is XHJGHJGQNIFKTO-WNZMCKAXSA-N. The full InChI is InChI=1S/C48H64N14O10/c1-3-4-14-33(56-27(2)63)41(65)58-35-17-18-40(64)54-25-39(46(70)61-38(47(71)72)21-29-23-53-32-15-9-8-13-31(29)32)62-42(66)34(16-10-19-52-48(49)50)57-44(68)36(20-28-11-6-5-7-12-28)59-45(69)37(60-43(35)67)22-30-24-51-26-55-30/h5-9,11-13,15,23-24,26,33-39,53H,3-4,10,14,16-22,25H2,1-2H3,(H,51,55)(H,54,64)(H,56,63)(H,57,68)(H,58,65)(H,59,69)(H,60,67)(H,61,70)(H,62,66)(H,71,72)(H4,49,50,52)/t33-,34-,35-,36+,37-,38-,39-/m0/s1.

What are the key properties of (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 997.13 g/mol, XLogP of -1.43, 19 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 88944290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).