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

C27H36N8O4 — CID 102060644

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

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyanoethylamino)-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 102060644) has the molecular formula C27H36N8O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyanoethylamino)-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyanoethylamino)-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 102060644
• Molecular Formula: C27H36N8O4
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.29
• IUPAC Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyanoethylamino)-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: N#CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C27H36N8O4/c28-13-5-15-32-25(38)23(17-18-6-2-1-3-7-18)35-26(39)22(8-4-14-33-27(30)31)34-24(37)21(29)16-19-9-11-20(36)12-10-19/h1-3,6-7,9-12,21-23,36H,4-5,8,14-17,29H2,(H,32,38)(H,34,37)(H,35,39)(H4,30,31,33)/t21-,22+,23-/m0/s1
• InChIKey: OHRVHFKJCSRLGY-ZRBLBEILSA-N
• XLogP: -0.44
• TPSA: 221.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	-0.44
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 (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyanoethylamino)-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyanoethylamino)-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 102060644) is (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyanoethylamino)-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

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

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

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

The InChIKey is OHRVHFKJCSRLGY-ZRBLBEILSA-N. The full InChI is InChI=1S/C27H36N8O4/c28-13-5-15-32-25(38)23(17-18-6-2-1-3-7-18)35-26(39)22(8-4-14-33-27(30)31)34-24(37)21(29)16-19-9-11-20(36)12-10-19/h1-3,6-7,9-12,21-23,36H,4-5,8,14-17,29H2,(H,32,38)(H,34,37)(H,35,39)(H4,30,31,33)/t21-,22+,23-/m0/s1.

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

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyanoethylamino)-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 536.64 g/mol, XLogP of -0.44, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-cyanoethylamino)-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 102060644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).