N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide

C26H30N4O5 — CID 136654036

About N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide

N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide (PubChem CID 136654036) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide
• PubChem CID: 136654036
• Molecular Formula: C26H30N4O5
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.22
• IUPAC Name: N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide
• SMILES: CC[C@H](C)[C@@H](NC(=O)C[C@H](NC(=O)c1ccccn1)c1ccccc1)C(=O)c1c(O)[nH]c(O)c1C
• InChI: InChI=1S/C26H30N4O5/c1-4-15(2)22(23(32)21-16(3)24(33)30-26(21)35)29-20(31)14-19(17-10-6-5-7-11-17)28-25(34)18-12-8-9-13-27-18/h5-13,15,19,22,30,33,35H,4,14H2,1-3H3,(H,28,34)(H,29,31)/t15-,19-,22+/m0/s1
• InChIKey: JJXXFPNEWKHRAQ-WQFQCULDSA-N
• XLogP: 3.40
• TPSA: 144.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide?

The IUPAC name of N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide (CID 136654036) is N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide is CC[C@H](C)[C@@H](NC(=O)C[C@H](NC(=O)c1ccccn1)c1ccccc1)C(=O)c1c(O)[nH]c(O)c1C.

What is the InChIKey of N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide?

The InChIKey is JJXXFPNEWKHRAQ-WQFQCULDSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-4-15(2)22(23(32)21-16(3)24(33)30-26(21)35)29-20(31)14-19(17-10-6-5-7-11-17)28-25(34)18-12-8-9-13-27-18/h5-13,15,19,22,30,33,35H,4,14H2,1-3H3,(H,28,34)(H,29,31)/t15-,19-,22+/m0/s1.

What are the key properties of N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide?

N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 3.40, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[[(2R,3S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-oxo-1-phenylpropyl]pyridine-2-carboxamide is sourced from PubChem (CID 136654036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).