(2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide

C21H42N8O4 — CID 140872323

About (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 140872323) has the molecular formula C21H42N8O4 and a molecular weight of 470.62 g/mol. Its IUPAC name is (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 140872323
• Molecular Formula: C21H42N8O4
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.33
• IUPAC Name: (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)C(CCCCN)NC(=O)[C@@H](N)[C@@H](C)O
• InChI: InChI=1S/C21H42N8O4/c1-13(7-5-11-26-21(24)25)27-18(31)16-9-6-12-29(16)20(33)15(8-3-4-10-22)28-19(32)17(23)14(2)30/h13-17,30H,3-12,22-23H2,1-2H3,(H,27,31)(H,28,32)(H4,24,25,26)/t13-,14-,15?,16+,17+/m1/s1
• InChIKey: RXGWYRVFYHRTLG-ZZHMGZFRSA-N
• XLogP: -2.14
• TPSA: 215.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	7
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 (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide (CID 140872323) is (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide is C[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)C(CCCCN)NC(=O)[C@@H](N)[C@@H](C)O.

What is the InChIKey of (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is RXGWYRVFYHRTLG-ZZHMGZFRSA-N. The full InChI is InChI=1S/C21H42N8O4/c1-13(7-5-11-26-21(24)25)27-18(31)16-9-6-12-29(16)20(33)15(8-3-4-10-22)28-19(32)17(23)14(2)30/h13-17,30H,3-12,22-23H2,1-2H3,(H,27,31)(H,28,32)(H4,24,25,26)/t13-,14-,15?,16+,17+/m1/s1.

What are the key properties of (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 470.62 g/mol, XLogP of -2.14, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140872323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).