(2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C30H39ClN2O4 — CID 140859082

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C30H39ClN2O4/c1-30(2,3)24-25(32-18-21-17-22(31)15-16-23(21)37-4)26(19-11-7-5-8-12-19)33(27(24)29(35)36)28(34)20-13-9-6-10-14-20/h5,7-8,11-12,15-17,20,24-27,32H,6,9-10,13-14,18H2,1-4H3,(H,35,36)/t24-,25-,26-,27-/m0/s1
InChIKeyNHBDMWRHCNZJBW-FWEHEUNISA-N
MW527.11 g/mol
LogP6.09
Rot. Bonds7

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

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140859082) has the molecular formula C30H39ClN2O4 and a molecular weight of 527.11 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140859082
Molecular FormulaC30H39ClN2O4
Molecular Weight527.11 g/mol
Exact Mass526.26
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C30H39ClN2O4/c1-30(2,3)24-25(32-18-21-17-22(31)15-16-23(21)37-4)26(19-11-7-5-8-12-19)33(27(24)29(35)36)28(34)20-13-9-6-10-14-20/h5,7-8,11-12,15-17,20,24-27,32H,6,9-10,13-14,18H2,1-4H3,(H,35,36)/t24-,25-,26-,27-/m0/s1
InChIKeyNHBDMWRHCNZJBW-FWEHEUNISA-N
XLogP6.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-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-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140859082) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(Cl)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-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is NHBDMWRHCNZJBW-FWEHEUNISA-N. The full InChI is InChI=1S/C30H39ClN2O4/c1-30(2,3)24-25(32-18-21-17-22(31)15-16-23(21)37-4)26(19-11-7-5-8-12-19)33(27(24)29(35)36)28(34)20-13-9-6-10-14-20/h5,7-8,11-12,15-17,20,24-27,32H,6,9-10,13-14,18H2,1-4H3,(H,35,36)/t24-,25-,26-,27-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 527.11 g/mol, XLogP of 6.09, 7 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-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).