(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

C15H29N7O5 — CID 145453757

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 145453757) has the molecular formula C15H29N7O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 145453757
• Molecular Formula: C15H29N7O5
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.22
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C15H29N7O5/c1-7(2)11(14(26)27)22-13(25)9(6-10(17)23)21-12(24)8(16)4-3-5-20-15(18)19/h7-9,11H,3-6,16H2,1-2H3,(H2,17,23)(H,21,24)(H,22,25)(H,26,27)(H4,18,19,20)/t8-,9-,11-/m0/s1
• InChIKey: ITVINTQUZMQWJR-QXEWZRGKSA-N
• XLogP: -3.05
• TPSA: 229.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	-3.05
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 145453757) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is ITVINTQUZMQWJR-QXEWZRGKSA-N. The full InChI is InChI=1S/C15H29N7O5/c1-7(2)11(14(26)27)22-13(25)9(6-10(17)23)21-12(24)8(16)4-3-5-20-15(18)19/h7-9,11H,3-6,16H2,1-2H3,(H2,17,23)(H,21,24)(H,22,25)(H,26,27)(H4,18,19,20)/t8-,9-,11-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 387.44 g/mol, XLogP of -3.05, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 145453757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).