(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide

C37H51N9O5 — CID 163438066

About (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide

(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide (PubChem CID 163438066) has the molecular formula C37H51N9O5 and a molecular weight of 701.87 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide
• PubChem CID: 163438066
• Molecular Formula: C37H51N9O5
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.40
• IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
• InChI: InChI=1S/C37H51N9O5/c1-22-18-27(47)19-23(2)28(22)21-32(46-34(49)29(39)10-7-17-43-37(41)42)36(51)44-30(11-6-16-38)35(50)45-31(33(40)48)20-24-12-14-26(15-13-24)25-8-4-3-5-9-25/h3-5,8-9,12-15,18-19,29-32,47H,6-7,10-11,16-17,20-21,38-39H2,1-2H3,(H2,40,48)(H,44,51)(H,45,50)(H,46,49)(H4,41,42,43)/t29-,30+,31+,32+/m1/s1
• InChIKey: AWFBBERPJRAZNT-ZLESDFJESA-N
• XLogP: 0.52
• TPSA: 267.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide?

The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide (CID 163438066) is (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide.

What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide?

The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O.

What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide?

The InChIKey is AWFBBERPJRAZNT-ZLESDFJESA-N. The full InChI is InChI=1S/C37H51N9O5/c1-22-18-27(47)19-23(2)28(22)21-32(46-34(49)29(39)10-7-17-43-37(41)42)36(51)44-30(11-6-16-38)35(50)45-31(33(40)48)20-24-12-14-26(15-13-24)25-8-4-3-5-9-25/h3-5,8-9,12-15,18-19,29-32,47H,6-7,10-11,16-17,20-21,38-39H2,1-2H3,(H2,40,48)(H,44,51)(H,45,50)(H,46,49)(H4,41,42,43)/t29-,30+,31+,32+/m1/s1.

What are the key properties of (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide?

(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide has a molecular weight of 701.87 g/mol, XLogP of 0.52, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide is sourced from PubChem (CID 163438066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).