(2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide

C17H34N8O4 — CID 173087350

About (2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide

(2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide (PubChem CID 173087350) has the molecular formula C17H34N8O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide
• PubChem CID: 173087350
• Molecular Formula: C17H34N8O4
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.27
• IUPAC Name: (2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C=O)CCCN=C(N)N
• InChI: InChI=1S/C17H34N8O4/c18-8-2-1-5-13(25-15(28)12(19)6-7-14(20)27)16(29)24-11(10-26)4-3-9-23-17(21)22/h10-13H,1-9,18-19H2,(H2,20,27)(H,24,29)(H,25,28)(H4,21,22,23)/t11-,12-,13-/m0/s1
• InChIKey: MBHJTDQLGVAJIR-AVGNSLFASA-N
• XLogP: -3.07
• TPSA: 234.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide (CID 173087350) is (2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide is NCCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C=O)CCCN=C(N)N.

What is the InChIKey of (2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?

The InChIKey is MBHJTDQLGVAJIR-AVGNSLFASA-N. The full InChI is InChI=1S/C17H34N8O4/c18-8-2-1-5-13(25-15(28)12(19)6-7-14(20)27)16(29)24-11(10-26)4-3-9-23-17(21)22/h10-13H,1-9,18-19H2,(H2,20,27)(H,24,29)(H,25,28)(H4,21,22,23)/t11-,12-,13-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide?

(2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide has a molecular weight of 414.51 g/mol, XLogP of -3.07, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide is sourced from PubChem (CID 173087350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).