N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide

C31H45N3O5 — CID 59512294

IUPACN-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)C[C@H](O)c2ccccc2)C(C)C)ccc1C
InChIInChI=1S/C31H45N3O5/c1-22(2)34(31(37)25-13-12-23(3)29(16-25)39-15-9-14-38-5)21-27-19-32-18-26(27)20-33(4)30(36)17-28(35)24-10-7-6-8-11-24/h6-8,10-13,16,22,26-28,32,35H,9,14-15,17-21H2,1-5H3/t26-,27-,28-/m0/s1
InChIKeyRQLGUXDMKOWVQP-KCHLEUMXSA-N
MW539.72 g/mol
LogP3.68
Rot. Bonds14

About N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide (PubChem CID 59512294) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
PubChem CID59512294
Molecular FormulaC31H45N3O5
Molecular Weight539.72 g/mol
Exact Mass539.34
IUPAC NameN-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)C[C@H](O)c2ccccc2)C(C)C)ccc1C
InChIInChI=1S/C31H45N3O5/c1-22(2)34(31(37)25-13-12-23(3)29(16-25)39-15-9-14-38-5)21-27-19-32-18-26(27)20-33(4)30(36)17-28(35)24-10-7-6-8-11-24/h6-8,10-13,16,22,26-28,32,35H,9,14-15,17-21H2,1-5H3/t26-,27-,28-/m0/s1
InChIKeyRQLGUXDMKOWVQP-KCHLEUMXSA-N
XLogP3.68
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide (CID 59512294) is N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)C[C@H](O)c2ccccc2)C(C)C)ccc1C.
What is the InChIKey of N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is RQLGUXDMKOWVQP-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-22(2)34(31(37)25-13-12-23(3)29(16-25)39-15-9-14-38-5)21-27-19-32-18-26(27)20-33(4)30(36)17-28(35)24-10-7-6-8-11-24/h6-8,10-13,16,22,26-28,32,35H,9,14-15,17-21H2,1-5H3/t26-,27-,28-/m0/s1.
What are the key properties of N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 539.72 g/mol, XLogP of 3.68, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-3-phenylpropanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 59512294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).