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

C17H34N10O4 — CID 173162221

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

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide (PubChem CID 173162221) has the molecular formula C17H34N10O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide
• PubChem CID: 173162221
• Molecular Formula: C17H34N10O4
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.28
• IUPAC Name: (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide
• SMILES: NC(=O)CC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
• InChI: InChI=1S/C17H34N10O4/c18-11(5-6-13(19)29)14(30)27-12(4-2-8-25-17(22)23)15(31)26-10(9-28)3-1-7-24-16(20)21/h9-12H,1-8,18H2,(H2,19,29)(H,26,31)(H,27,30)(H4,20,21,24)(H4,22,23,25)/t10-,11-,12-/m0/s1
• InChIKey: NTBJFKZKQRMMHV-SRVKXCTJSA-N
• XLogP: -4.15
• TPSA: 273.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	8
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)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide (CID 173162221) is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide.

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

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

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

The InChIKey is NTBJFKZKQRMMHV-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H34N10O4/c18-11(5-6-13(19)29)14(30)27-12(4-2-8-25-17(22)23)15(31)26-10(9-28)3-1-7-24-16(20)21/h9-12H,1-8,18H2,(H2,19,29)(H,26,31)(H,27,30)(H4,20,21,24)(H4,22,23,25)/t10-,11-,12-/m0/s1.

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

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide has a molecular weight of 442.53 g/mol, XLogP of -4.15, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 173162221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).