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

C31H43N3O5 — CID 68616702

IUPACN-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)cc1OCCCO
InChIInChI=1S/C31H43N3O5/c1-21(2)34(31(37)24-12-13-27(38-3)28(16-24)39-15-7-14-35)20-26-18-32-17-25(26)19-33-30(36)29(23-10-11-23)22-8-5-4-6-9-22/h4-6,8-9,12-13,16,21,23,25-26,29,32,35H,7,10-11,14-15,17-20H2,1-3H3,(H,33,36)/t25-,26-,29?/m0/s1
InChIKeyXIOWBWJNJRVMLL-QEGCZXFXSA-N
MW537.70 g/mol
LogP3.45
Rot. Bonds14

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

N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide (PubChem CID 68616702) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide
PubChem CID68616702
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC NameN-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)cc1OCCCO
InChIInChI=1S/C31H43N3O5/c1-21(2)34(31(37)24-12-13-27(38-3)28(16-24)39-15-7-14-35)20-26-18-32-17-25(26)19-33-30(36)29(23-10-11-23)22-8-5-4-6-9-22/h4-6,8-9,12-13,16,21,23,25-26,29,32,35H,7,10-11,14-15,17-20H2,1-3H3,(H,33,36)/t25-,26-,29?/m0/s1
InChIKeyXIOWBWJNJRVMLL-QEGCZXFXSA-N
XLogP3.45
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide (CID 68616702) is N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)cc1OCCCO.
What is the InChIKey of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide?
The InChIKey is XIOWBWJNJRVMLL-QEGCZXFXSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-21(2)34(31(37)24-12-13-27(38-3)28(16-24)39-15-7-14-35)20-26-18-32-17-25(26)19-33-30(36)29(23-10-11-23)22-8-5-4-6-9-22/h4-6,8-9,12-13,16,21,23,25-26,29,32,35H,7,10-11,14-15,17-20H2,1-3H3,(H,33,36)/t25-,26-,29?/m0/s1.
What are the key properties of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide has a molecular weight of 537.70 g/mol, XLogP of 3.45, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-hydroxypropoxy)-4-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 68616702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).