3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid

C39H59N11O15 — CID 118055143

About 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid

3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid (PubChem CID 118055143) has the molecular formula C39H59N11O15 and a molecular weight of 921.96 g/mol. Its IUPAC name is 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid
• PubChem CID: 118055143
• Molecular Formula: C39H59N11O15
• Molecular Weight: 921.96 g/mol
• Exact Mass: 921.42
• IUPAC Name: 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid
• SMILES: C[C@@H](O)[C@H](NN)C(=O)NC(CC(N)=O)C(=O)C(=O)[C@H](CO)NC1CCC(=O)NCCCCC(C(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)C(CCC(=O)O)NC1=O
• InChI: InChI=1S/C39H59N11O15/c1-19(53)31(50-42)39(65)47-24(16-28(40)54)32(58)33(59)26(17-51)44-22-10-12-29(55)43-14-6-5-9-21(34(41)60)45-37(63)25(15-20-7-3-2-4-8-20)48-38(64)27(18-52)49-36(62)23(46-35(22)61)11-13-30(56)57/h2-4,7-8,19,21-27,31,44,50-53H,5-6,9-18,42H2,1H3,(H2,40,54)(H2,41,60)(H,43,55)(H,45,63)(H,46,61)(H,47,65)(H,48,64)(H,49,62)(H,56,57)/t19-,21?,22?,23?,24?,25?,26+,27+,31+/m1/s1
• InChIKey: YDJAZCGQUBLOOK-USIZXOJWSA-N
• XLogP: -7.38
• TPSA: 442.99 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.96
LogP ≤ 5	-7.38
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid?

The IUPAC name of 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid (CID 118055143) is 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid.

What is the SMILES notation for 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid?

The canonical SMILES for 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid is C[C@@H](O)[C@H](NN)C(=O)NC(CC(N)=O)C(=O)C(=O)[C@H](CO)NC1CCC(=O)NCCCCC(C(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)C(CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid?

The InChIKey is YDJAZCGQUBLOOK-USIZXOJWSA-N. The full InChI is InChI=1S/C39H59N11O15/c1-19(53)31(50-42)39(65)47-24(16-28(40)54)32(58)33(59)26(17-51)44-22-10-12-29(55)43-14-6-5-9-21(34(41)60)45-37(63)25(15-20-7-3-2-4-8-20)48-38(64)27(18-52)49-36(62)23(46-35(22)61)11-13-30(56)57/h2-4,7-8,19,21-27,31,44,50-53H,5-6,9-18,42H2,1H3,(H2,40,54)(H2,41,60)(H,43,55)(H,45,63)(H,46,61)(H,47,65)(H,48,64)(H,49,62)(H,56,57)/t19-,21?,22?,23?,24?,25?,26+,27+,31+/m1/s1.

What are the key properties of 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid?

3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid has a molecular weight of 921.96 g/mol, XLogP of -7.38, 19 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-8-benzyl-11-carbamoyl-5-(hydroxymethyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicos-2-yl]propanoic acid is sourced from PubChem (CID 118055143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).