N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide

C23H30N6O4 — CID 10184880

About N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide (PubChem CID 10184880) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide
• PubChem CID: 10184880
• Molecular Formula: C23H30N6O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.23
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
• InChI: InChI=1S/C23H30N6O4/c1-33-17-11-9-16(10-12-17)21(31)28-18(8-5-13-27-23(25)26)22(32)29-19(20(24)30)14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H2,24,30)(H,28,31)(H,29,32)(H4,25,26,27)/t18-,19-/m0/s1
• InChIKey: XDLDWLLAJBXAFU-OALUTQOASA-N
• XLogP: 0.06
• TPSA: 174.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide (CID 10184880) is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide?

The InChIKey is XDLDWLLAJBXAFU-OALUTQOASA-N. The full InChI is InChI=1S/C23H30N6O4/c1-33-17-11-9-16(10-12-17)21(31)28-18(8-5-13-27-23(25)26)22(32)29-19(20(24)30)14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H2,24,30)(H,28,31)(H,29,32)(H4,25,26,27)/t18-,19-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide?

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide has a molecular weight of 454.53 g/mol, XLogP of 0.06, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 10184880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).