(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C33H46N2O4 — CID 140858963

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C33H46N2O4/c1-21(2)24-17-18-26(39-6)25(19-24)20-34-28-27(33(3,4)5)30(32(37)38)35(29(28)22-13-9-7-10-14-22)31(36)23-15-11-8-12-16-23/h7,9-10,13-14,17-19,21,23,27-30,34H,8,11-12,15-16,20H2,1-6H3,(H,37,38)/t27-,28-,29-,30-/m0/s1
InChIKeyUQLZDJOURMBLCT-KRCBVYEFSA-N
MW534.74 g/mol
LogP6.56
Rot. Bonds8

About (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858963) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858963
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C33H46N2O4/c1-21(2)24-17-18-26(39-6)25(19-24)20-34-28-27(33(3,4)5)30(32(37)38)35(29(28)22-13-9-7-10-14-22)31(36)23-15-11-8-12-16-23/h7,9-10,13-14,17-19,21,23,27-30,34H,8,11-12,15-16,20H2,1-6H3,(H,37,38)/t27-,28-,29-,30-/m0/s1
InChIKeyUQLZDJOURMBLCT-KRCBVYEFSA-N
XLogP6.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858963) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is UQLZDJOURMBLCT-KRCBVYEFSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-21(2)24-17-18-26(39-6)25(19-24)20-34-28-27(33(3,4)5)30(32(37)38)35(29(28)22-13-9-7-10-14-22)31(36)23-15-11-8-12-16-23/h7,9-10,13-14,17-19,21,23,27-30,34H,8,11-12,15-16,20H2,1-6H3,(H,37,38)/t27-,28-,29-,30-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 534.74 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).