N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C31H56N10O6 — CID 59962846

About N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 59962846) has the molecular formula C31H56N10O6 and a molecular weight of 664.85 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 59962846
• Molecular Formula: C31H56N10O6
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.44
• IUPAC Name: N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
• InChI: InChI=1S/C31H56N10O6/c1-17(2)16-21(25(32)42)39-27(44)22-11-8-14-40(22)30(47)23-12-9-15-41(23)29(46)20(10-7-13-36-31(33)34)38-26(43)19(5)37-28(45)24(35-6)18(3)4/h17-24,35H,7-16H2,1-6H3,(H2,32,42)(H,37,45)(H,38,43)(H,39,44)(H4,33,34,36)/t19-,20-,21-,22?,23?,24-/m0/s1
• InChIKey: JUDTVKASXBQLFF-XCMZOUPFSA-N
• XLogP: -1.73
• TPSA: 247.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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 N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 59962846) is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CN[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C.

What is the InChIKey of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is JUDTVKASXBQLFF-XCMZOUPFSA-N. The full InChI is InChI=1S/C31H56N10O6/c1-17(2)16-21(25(32)42)39-27(44)22-11-8-14-40(22)30(47)23-12-9-15-41(23)29(46)20(10-7-13-36-31(33)34)38-26(43)19(5)37-28(45)24(35-6)18(3)4/h17-24,35H,7-16H2,1-6H3,(H2,32,42)(H,37,45)(H,38,43)(H,39,44)(H4,33,34,36)/t19-,20-,21-,22?,23?,24-/m0/s1.

What are the key properties of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 664.85 g/mol, XLogP of -1.73, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59962846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).