(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C23H36N2O5 — CID 93149810

IUPAC(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=O)CC(C)C)C[C@@H]2C(=O)NCC(C)C)cc(OC)c1OC
InChIInChI=1S/C23H36N2O5/c1-14(2)8-21(26)25-12-17(18(13-25)23(27)24-11-15(3)4)16-9-19(28-5)22(30-7)20(10-16)29-6/h9-10,14-15,17-18H,8,11-13H2,1-7H3,(H,24,27)/t17-,18+/m1/s1
InChIKeyFYPVUAMZZJLGQH-MSOLQXFVSA-N
MW420.55 g/mol
LogP3.07
Rot. Bonds9

About (3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93149810) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is (3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93149810
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Name(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=O)CC(C)C)C[C@@H]2C(=O)NCC(C)C)cc(OC)c1OC
InChIInChI=1S/C23H36N2O5/c1-14(2)8-21(26)25-12-17(18(13-25)23(27)24-11-15(3)4)16-9-19(28-5)22(30-7)20(10-16)29-6/h9-10,14-15,17-18H,8,11-13H2,1-7H3,(H,24,27)/t17-,18+/m1/s1
InChIKeyFYPVUAMZZJLGQH-MSOLQXFVSA-N
XLogP3.07
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680578
(3R,4S)-1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149957
N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826329
(3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149834
(3R,4S)-1-(cyclopentanecarbonyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149829
(3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150369
4-(2-methoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42828340
4-(2,5-dimethoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680732
(3S,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150355
(3R,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150356
(3S,4S)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150093
N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42681174

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93149810) is (3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc([C@H]2CN(C(=O)CC(C)C)C[C@@H]2C(=O)NCC(C)C)cc(OC)c1OC.
What is the InChIKey of (3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is FYPVUAMZZJLGQH-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-14(2)8-21(26)25-12-17(18(13-25)23(27)24-11-15(3)4)16-9-19(28-5)22(30-7)20(10-16)29-6/h9-10,14-15,17-18H,8,11-13H2,1-7H3,(H,24,27)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).