[(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate

C16H30N6O6 — CID 156701152

About [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate

[(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate (PubChem CID 156701152) has the molecular formula C16H30N6O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate
• PubChem CID: 156701152
• Molecular Formula: C16H30N6O6
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.22
• IUPAC Name: [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)CN)C(=O)OC(=O)[C@@H](N)CCCNC(N)=O
• InChI: InChI=1S/C16H30N6O6/c1-3-9(2)13(22-12(24)8-21-11(23)7-17)15(26)28-14(25)10(18)5-4-6-20-16(19)27/h9-10,13H,3-8,17-18H2,1-2H3,(H,21,23)(H,22,24)(H3,19,20,27)/t9-,10-,13-/m0/s1
• InChIKey: YZHPLGFQMAUMCG-KWBADKCTSA-N
• XLogP: -2.56
• TPSA: 208.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate?

The IUPAC name of [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate (CID 156701152) is [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate.

What is the SMILES notation for [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate?

The canonical SMILES for [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CNC(=O)CN)C(=O)OC(=O)[C@@H](N)CCCNC(N)=O.

What is the InChIKey of [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate?

The InChIKey is YZHPLGFQMAUMCG-KWBADKCTSA-N. The full InChI is InChI=1S/C16H30N6O6/c1-3-9(2)13(22-12(24)8-21-11(23)7-17)15(26)28-14(25)10(18)5-4-6-20-16(19)27/h9-10,13H,3-8,17-18H2,1-2H3,(H,21,23)(H,22,24)(H3,19,20,27)/t9-,10-,13-/m0/s1.

What are the key properties of [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate?

[(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate has a molecular weight of 402.45 g/mol, XLogP of -2.56, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 156701152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).