(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide

C21H35N9O3 — CID 10073020

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide (PubChem CID 10073020) has the molecular formula C21H35N9O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide
• PubChem CID: 10073020
• Molecular Formula: C21H35N9O3
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.29
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](/C=N/NC(N)=O)CCCN=C(N)N
• InChI: InChI=1S/C21H35N9O3/c1-13(2)17(29-18(31)16(22)11-14-7-4-3-5-8-14)19(32)28-15(12-27-30-21(25)33)9-6-10-26-20(23)24/h3-5,7-8,12-13,15-17H,6,9-11,22H2,1-2H3,(H,28,32)(H,29,31)(H4,23,24,26)(H3,25,30,33)/b27-12+/t15-,16-,17-/m0/s1
• InChIKey: UGQCPSTXPJXMSP-HHQVCWSCSA-N
• XLogP: -1.11
• TPSA: 216.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide (CID 10073020) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide is CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](/C=N/NC(N)=O)CCCN=C(N)N.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide?

The InChIKey is UGQCPSTXPJXMSP-HHQVCWSCSA-N. The full InChI is InChI=1S/C21H35N9O3/c1-13(2)17(29-18(31)16(22)11-14-7-4-3-5-8-14)19(32)28-15(12-27-30-21(25)33)9-6-10-26-20(23)24/h3-5,7-8,12-13,15-17H,6,9-11,22H2,1-2H3,(H,28,32)(H,29,31)(H4,23,24,26)(H3,25,30,33)/b27-12+/t15-,16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide?

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide has a molecular weight of 461.57 g/mol, XLogP of -1.11, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 10073020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).