2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide

C36H49N9O4 — CID 126498195

About 2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide

2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide (PubChem CID 126498195) has the molecular formula C36H49N9O4 and a molecular weight of 671.85 g/mol. Its IUPAC name is 2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide
• PubChem CID: 126498195
• Molecular Formula: C36H49N9O4
• Molecular Weight: 671.85 g/mol
• Exact Mass: 671.39
• IUPAC Name: 2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide
• SMILES: CCCCC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCc1ccncc1
• InChI: InChI=1S/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/t28?,29-,30?,31-/m1/s1
• InChIKey: DBOGGOVKHSCMNB-VWKIIYCGSA-N
• XLogP: 1.21
• TPSA: 219.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.85
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide?

The IUPAC name of 2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide (CID 126498195) is 2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide.

What is the SMILES notation for 2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide?

The canonical SMILES for 2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide is CCCCC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCc1ccncc1.

What is the InChIKey of 2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide?

The InChIKey is DBOGGOVKHSCMNB-VWKIIYCGSA-N. The full InChI is InChI=1S/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/t28?,29-,30?,31-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide?

2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide has a molecular weight of 671.85 g/mol, XLogP of 1.21, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide is sourced from PubChem (CID 126498195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).