(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide

C23H36N8O5 — CID 59350432

About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide (PubChem CID 59350432) has the molecular formula C23H36N8O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide
• PubChem CID: 59350432
• Molecular Formula: C23H36N8O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.28
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide
• SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C23H36N8O5/c1-14(32)29-16(10-11-19(24)33)22(36)31(2)18(9-6-12-28-23(26)27)21(35)30-17(20(25)34)13-15-7-4-3-5-8-15/h3-5,7-8,16-18H,6,9-13H2,1-2H3,(H2,24,33)(H2,25,34)(H,29,32)(H,30,35)(H4,26,27,28)/t16-,17-,18-/m0/s1
• InChIKey: QYJYZRIRRAUUKA-BZSNNMDCSA-N
• XLogP: -2.15
• TPSA: 229.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	6
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 (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide (CID 59350432) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide is CC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide?

The InChIKey is QYJYZRIRRAUUKA-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H36N8O5/c1-14(32)29-16(10-11-19(24)33)22(36)31(2)18(9-6-12-28-23(26)27)21(35)30-17(20(25)34)13-15-7-4-3-5-8-15/h3-5,7-8,16-18H,6,9-13H2,1-2H3,(H2,24,33)(H2,25,34)(H,29,32)(H,30,35)(H4,26,27,28)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide?

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide has a molecular weight of 504.59 g/mol, XLogP of -2.15, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide is sourced from PubChem (CID 59350432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).