N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide

C35H43N3O4 — CID 59512240

About N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide (PubChem CID 59512240) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide
• PubChem CID: 59512240
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide
• SMILES: COc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)cc1OCc1ccccc1
• InChI: InChI=1S/C35H43N3O4/c1-25(2)37(35(40)28-14-17-32(41-3)33(19-28)42-24-27-12-8-5-9-13-27)22-29-20-36-21-30(29)23-38(31-15-16-31)34(39)18-26-10-6-4-7-11-26/h4-14,17,19,25,29-31,36H,15-16,18,20-24H2,1-3H3/t29-,30-/m0/s1
• InChIKey: CNKODHKLJPIZSL-KYJUHHDHSA-N
• XLogP: 5.19
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide (CID 59512240) is N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide?

The canonical SMILES for N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)cc1OCc1ccccc1.

What is the InChIKey of N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide?

The InChIKey is CNKODHKLJPIZSL-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-25(2)37(35(40)28-14-17-32(41-3)33(19-28)42-24-27-12-8-5-9-13-27)22-29-20-36-21-30(29)23-38(31-15-16-31)34(39)18-26-10-6-4-7-11-26/h4-14,17,19,25,29-31,36H,15-16,18,20-24H2,1-3H3/t29-,30-/m0/s1.

What are the key properties of N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide?

N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide has a molecular weight of 569.75 g/mol, XLogP of 5.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 59512240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).