(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide

C42H62N14O8S — CID 59767672

About (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide (PubChem CID 59767672) has the molecular formula C42H62N14O8S and a molecular weight of 923.11 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59767672
• Molecular Formula: C42H62N14O8S
• Molecular Weight: 923.11 g/mol
• Exact Mass: 922.46
• IUPAC Name: (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)CC(NCCNS(=O)(=O)c1cccc2cnccc12)N[C@@H](CO)C(=O)N[C@@H](C=O)Cc1ccccc1
• InChI: InChI=1S/C42H62N14O8S/c43-31(11-5-16-50-41(44)45)40(62)56-21-7-13-34(56)39(61)55-32(12-6-17-51-42(46)47)35(59)23-37(54-33(26-58)38(60)53-29(25-57)22-27-8-2-1-3-9-27)49-19-20-52-65(63,64)36-14-4-10-28-24-48-18-15-30(28)36/h1-4,8-10,14-15,18,24-25,29,31-34,37,49,52,54,58H,5-7,11-13,16-17,19-23,26,43H2,(H,53,60)(H,55,61)(H4,44,45,50)(H4,46,47,51)/t29-,31+,32+,33+,34+,37?/m1/s1
• InChIKey: GTERPAUQXDBORL-IPFDYYSJSA-N
• XLogP: -2.82
• TPSA: 370.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.11
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide (CID 59767672) is (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)CC(NCCNS(=O)(=O)c1cccc2cnccc12)N[C@@H](CO)C(=O)N[C@@H](C=O)Cc1ccccc1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide?

The InChIKey is GTERPAUQXDBORL-IPFDYYSJSA-N. The full InChI is InChI=1S/C42H62N14O8S/c43-31(11-5-16-50-41(44)45)40(62)56-21-7-13-34(56)39(61)55-32(12-6-17-51-42(46)47)35(59)23-37(54-33(26-58)38(60)53-29(25-57)22-27-8-2-1-3-9-27)49-19-20-52-65(63,64)36-14-4-10-28-24-48-18-15-30(28)36/h1-4,8-10,14-15,18,24-25,29,31-34,37,49,52,54,58H,5-7,11-13,16-17,19-23,26,43H2,(H,53,60)(H,55,61)(H4,44,45,50)(H4,46,47,51)/t29-,31+,32+,33+,34+,37?/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 923.11 g/mol, XLogP of -2.82, 28 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-[(4S)-7-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxoheptan-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59767672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).