(4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C15H28N6O7 — CID 145455310

About (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 145455310) has the molecular formula C15H28N6O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 145455310
• Molecular Formula: C15H28N6O7
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.20
• IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C15H28N6O7/c1-7(22)11(14(27)28)21-13(26)9(3-2-6-19-15(17)18)20-12(25)8(16)4-5-10(23)24/h7-9,11,22H,2-6,16H2,1H3,(H,20,25)(H,21,26)(H,23,24)(H,27,28)(H4,17,18,19)/t7-,8+,9+,11+/m1/s1
• InChIKey: SRZLHYPAOXBBSB-HJGDQZAQSA-N
• XLogP: -3.33
• TPSA: 243.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	8
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 (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 145455310) is (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SRZLHYPAOXBBSB-HJGDQZAQSA-N. The full InChI is InChI=1S/C15H28N6O7/c1-7(22)11(14(27)28)21-13(26)9(3-2-6-19-15(17)18)20-12(25)8(16)4-5-10(23)24/h7-9,11,22H,2-6,16H2,1H3,(H,20,25)(H,21,26)(H,23,24)(H,27,28)(H4,17,18,19)/t7-,8+,9+,11+/m1/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 404.42 g/mol, XLogP of -3.33, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145455310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).