(2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide

C51H60N8O5 — CID 90663409

About (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide

(2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide (PubChem CID 90663409) has the molecular formula C51H60N8O5 and a molecular weight of 865.09 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide
• PubChem CID: 90663409
• Molecular Formula: C51H60N8O5
• Molecular Weight: 865.09 g/mol
• Exact Mass: 864.47
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide
• SMILES: CCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C51H60N8O5/c1-2-16-42(56-46(60)35-39-26-28-41(29-27-39)40-23-13-6-14-24-40)48(62)57-43(25-15-31-55-51(52)53)49(63)59-45(34-38-21-11-5-12-22-38)50(64)58-44(33-37-19-9-4-10-20-37)47(61)54-32-30-36-17-7-3-8-18-36/h3-14,17-24,26-29,42-45H,2,15-16,25,30-35H2,1H3,(H,54,61)(H,56,60)(H,57,62)(H,58,64)(H,59,63)(H4,52,53,55)/t42-,43+,44-,45-/m0/s1
• InChIKey: NOJBTFWSSFXTCR-CSYVQODNSA-N
• XLogP: 4.53
• TPSA: 209.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.09
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide (CID 90663409) is (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide.

What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide?

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide is CCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1.

What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide?

The InChIKey is NOJBTFWSSFXTCR-CSYVQODNSA-N. The full InChI is InChI=1S/C51H60N8O5/c1-2-16-42(56-46(60)35-39-26-28-41(29-27-39)40-23-13-6-14-24-40)48(62)57-43(25-15-31-55-51(52)53)49(63)59-45(34-38-21-11-5-12-22-38)50(64)58-44(33-37-19-9-4-10-20-37)47(61)54-32-30-36-17-7-3-8-18-36/h3-14,17-24,26-29,42-45H,2,15-16,25,30-35H2,1H3,(H,54,61)(H,56,60)(H,57,62)(H,58,64)(H,59,63)(H4,52,53,55)/t42-,43+,44-,45-/m0/s1.

What are the key properties of (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide?

(2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide has a molecular weight of 865.09 g/mol, XLogP of 4.53, 24 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]pentanamide is sourced from PubChem (CID 90663409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).