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

C28H41N9O5 — CID 101168264

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

(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-4-(2-hydroxyethylamino)-3-oxo-1-phenylbutan-2-yl]pentanamide (PubChem CID 101168264) has the molecular formula C28H41N9O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-4-(2-hydroxyethylamino)-3-oxo-1-phenylbutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-4-(2-hydroxyethylamino)-3-oxo-1-phenylbutan-2-yl]pentanamide
• PubChem CID: 101168264
• Molecular Formula: C28H41N9O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.32
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-4-(2-hydroxyethylamino)-3-oxo-1-phenylbutan-2-yl]pentanamide
• SMILES: NC(N)=NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)CNCCO
• InChI: InChI=1S/C28H41N9O5/c29-27(30)34-12-4-7-21(35-26(42)23(37-28(31)32)16-19-8-10-20(39)11-9-19)25(41)36-22(24(40)17-33-13-14-38)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,21-23,33,38-39H,4,7,12-17H2,(H,35,42)(H,36,41)(H4,29,30,34)(H4,31,32,37)/t21-,22+,23+/m1/s1
• InChIKey: RZWQCQXNRODKFU-VJBWXMMDSA-N
• XLogP: -2.01
• TPSA: 256.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	-2.01
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 (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-4-(2-hydroxyethylamino)-3-oxo-1-phenylbutan-2-yl]pentanamide?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-4-(2-hydroxyethylamino)-3-oxo-1-phenylbutan-2-yl]pentanamide (CID 101168264) is (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-4-(2-hydroxyethylamino)-3-oxo-1-phenylbutan-2-yl]pentanamide.

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

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-4-(2-hydroxyethylamino)-3-oxo-1-phenylbutan-2-yl]pentanamide is NC(N)=NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)CNCCO.

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

The InChIKey is RZWQCQXNRODKFU-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H41N9O5/c29-27(30)34-12-4-7-21(35-26(42)23(37-28(31)32)16-19-8-10-20(39)11-9-19)25(41)36-22(24(40)17-33-13-14-38)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,21-23,33,38-39H,4,7,12-17H2,(H,35,42)(H,36,41)(H4,29,30,34)(H4,31,32,37)/t21-,22+,23+/m1/s1.

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

(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-4-(2-hydroxyethylamino)-3-oxo-1-phenylbutan-2-yl]pentanamide has a molecular weight of 583.69 g/mol, XLogP of -2.01, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-4-(2-hydroxyethylamino)-3-oxo-1-phenylbutan-2-yl]pentanamide is sourced from PubChem (CID 101168264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).