(2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide

C31H46N8O5 — CID 102331070

About (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide

(2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide (PubChem CID 102331070) has the molecular formula C31H46N8O5 and a molecular weight of 610.76 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide
• PubChem CID: 102331070
• Molecular Formula: C31H46N8O5
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.36
• IUPAC Name: (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide
• SMILES: CC(C)CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
• InChI: InChI=1S/C31H46N8O5/c1-20(2)19-37-25(17-22-10-12-23(40)13-11-22)30(44)38-24(9-6-15-36-31(33)34)29(43)39-26(18-21-7-4-3-5-8-21)28(42)35-16-14-27(32)41/h3-5,7-8,10-13,20,24-26,37,40H,6,9,14-19H2,1-2H3,(H2,32,41)(H,35,42)(H,38,44)(H,39,43)(H4,33,34,36)/t24-,25+,26+/m1/s1
• InChIKey: GNFPLSYHGQBHGH-ZNZIZOMTSA-N
• XLogP: -0.19
• TPSA: 227.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	8
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 (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide (CID 102331070) is (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide is CC(C)CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O.

What is the InChIKey of (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide?

The InChIKey is GNFPLSYHGQBHGH-ZNZIZOMTSA-N. The full InChI is InChI=1S/C31H46N8O5/c1-20(2)19-37-25(17-22-10-12-23(40)13-11-22)30(44)38-24(9-6-15-36-31(33)34)29(43)39-26(18-21-7-4-3-5-8-21)28(42)35-16-14-27(32)41/h3-5,7-8,10-13,20,24-26,37,40H,6,9,14-19H2,1-2H3,(H2,32,41)(H,35,42)(H,38,44)(H,39,43)(H4,33,34,36)/t24-,25+,26+/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide?

(2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide has a molecular weight of 610.76 g/mol, XLogP of -0.19, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide is sourced from PubChem (CID 102331070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).