N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide

C23H32N6O4 — CID 162811113

About N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide

N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 162811113) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 162811113
• Molecular Formula: C23H32N6O4
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.25
• IUPAC Name: N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H]1C[C@H](NC(=O)c2cccn2C)CN1C(=O)c1cccn1C)C(N)=O
• InChI: InChI=1S/C23H32N6O4/c1-14(2)11-16(20(24)30)26-22(32)19-12-15(25-21(31)17-7-5-9-27(17)3)13-29(19)23(33)18-8-6-10-28(18)4/h5-10,14-16,19H,11-13H2,1-4H3,(H2,24,30)(H,25,31)(H,26,32)/t15-,16-,19+/m0/s1
• InChIKey: TYVNWWARWGZHQR-TXPKVOOTSA-N
• XLogP: 0.39
• TPSA: 131.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide (CID 162811113) is N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H]1C[C@H](NC(=O)c2cccn2C)CN1C(=O)c1cccn1C)C(N)=O.

What is the InChIKey of N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide?

The InChIKey is TYVNWWARWGZHQR-TXPKVOOTSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-14(2)11-16(20(24)30)26-22(32)19-12-15(25-21(31)17-7-5-9-27(17)3)13-29(19)23(33)18-8-6-10-28(18)4/h5-10,14-16,19H,11-13H2,1-4H3,(H2,24,30)(H,25,31)(H,26,32)/t15-,16-,19+/m0/s1.

What are the key properties of N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide?

N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 162811113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).