N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide

C35H45N3O4 — CID 143294928

About N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide

N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 143294928) has the molecular formula C35H45N3O4 and a molecular weight of 571.76 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-ylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 143294928
• Molecular Formula: C35H45N3O4
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.34
• IUPAC Name: N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
• SMILES: COC1C=CC(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)=CC1OCc1ccccc1
• InChI: InChI=1S/C35H45N3O4/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/h4-14,17,19,25,29-33,36H,15-16,18,20-24H2,1-3H3/t29-,30-,32?,33?/m0/s1
• InChIKey: JUVAFYRRKBDWSR-GNWHWUCQSA-N
• XLogP: 4.39
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	4.39
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-ylcyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide (CID 143294928) is N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide.

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-ylcyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide is COC1C=CC(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-ylcyclohexa-1,5-diene-1-carboxamide?

The InChIKey is JUVAFYRRKBDWSR-GNWHWUCQSA-N. The full InChI is InChI=1S/C35H45N3O4/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/h4-14,17,19,25,29-33,36H,15-16,18,20-24H2,1-3H3/t29-,30-,32?,33?/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-ylcyclohexa-1,5-diene-1-carboxamide?

N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-phenylmethoxy-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 571.76 g/mol, XLogP of 4.39, 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-ylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 143294928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).