(2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide

C34H41N7O4 — CID 57110236

About (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide

(2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide (PubChem CID 57110236) has the molecular formula C34H41N7O4 and a molecular weight of 611.75 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide
• PubChem CID: 57110236
• Molecular Formula: C34H41N7O4
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.32
• IUPAC Name: (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide
• SMILES: CC(C)CNC(=O)[C@@H](Cc1ccc(OCc2ccncc2)cc1)N(C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C34H41N7O4/c1-24(2)19-37-32(42)31(17-25-9-11-29(12-10-25)45-22-27-13-15-35-16-14-27)41(3)33(43)30(18-28-21-36-23-39-28)40-34(44)38-20-26-7-5-4-6-8-26/h4-16,21,23-24,30-31H,17-20,22H2,1-3H3,(H,36,39)(H,37,42)(H2,38,40,44)/t30-,31+/m0/s1
• InChIKey: ZDFKWTCNMZTLCD-IOWSJCHKSA-N
• XLogP: 3.64
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide?

The IUPAC name of (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide (CID 57110236) is (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide.

What is the SMILES notation for (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide?

The canonical SMILES for (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide is CC(C)CNC(=O)[C@@H](Cc1ccc(OCc2ccncc2)cc1)N(C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)NCc1ccccc1.

What is the InChIKey of (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide?

The InChIKey is ZDFKWTCNMZTLCD-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H41N7O4/c1-24(2)19-37-32(42)31(17-25-9-11-29(12-10-25)45-22-27-13-15-35-16-14-27)41(3)33(43)30(18-28-21-36-23-39-28)40-34(44)38-20-26-7-5-4-6-8-26/h4-16,21,23-24,30-31H,17-20,22H2,1-3H3,(H,36,39)(H,37,42)(H2,38,40,44)/t30-,31+/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide?

(2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide has a molecular weight of 611.75 g/mol, XLogP of 3.64, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide is sourced from PubChem (CID 57110236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).