(2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide

C32H53N11O13 — CID 25246326

About (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide

(2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 25246326) has the molecular formula C32H53N11O13 and a molecular weight of 799.84 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 25246326
• Molecular Formula: C32H53N11O13
• Molecular Weight: 799.84 g/mol
• Exact Mass: 799.38
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCN(O)C=O)C(=O)N[C@H]1/C=C/C/C=N/C(=O)[C@H](CO)NC(=O)[C@@H](CCCN(O)C=O)NC1=O
• InChI: InChI=1S/C32H53N11O13/c33-11-3-1-7-21(38-27(49)20(34)16-44)28(50)36-15-26(48)37-22(9-5-13-42(55)18-46)30(52)39-23-8-2-4-12-35-29(51)25(17-45)41-32(54)24(40-31(23)53)10-6-14-43(56)19-47/h2,8,12,18-25,44-45,55-56H,1,3-7,9-11,13-17,33-34H2,(H,36,50)(H,37,48)(H,38,49)(H,39,52)(H,40,53)(H,41,54)/b8-2+,35-12+/t20-,21+,22+,23+,24-,25+/m1/s1
• InChIKey: RJYQLWNWJKEROH-VFAFAESASA-N
• XLogP: -6.22
• TPSA: 377.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.84
LogP ≤ 5	-6.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide (CID 25246326) is (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide is NCCCC[C@H](NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCN(O)C=O)C(=O)N[C@H]1/C=C/C/C=N/C(=O)[C@H](CO)NC(=O)[C@@H](CCCN(O)C=O)NC1=O.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

The InChIKey is RJYQLWNWJKEROH-VFAFAESASA-N. The full InChI is InChI=1S/C32H53N11O13/c33-11-3-1-7-21(38-27(49)20(34)16-44)28(50)36-15-26(48)37-22(9-5-13-42(55)18-46)30(52)39-23-8-2-4-12-35-29(51)25(17-45)41-32(54)24(40-31(23)53)10-6-14-43(56)19-47/h2,8,12,18-25,44-45,55-56H,1,3-7,9-11,13-17,33-34H2,(H,36,50)(H,37,48)(H,38,49)(H,39,52)(H,40,53)(H,41,54)/b8-2+,35-12+/t20-,21+,22+,23+,24-,25+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

(2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 799.84 g/mol, XLogP of -6.22, 24 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 25246326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).