(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

C31H39F3N2O5 — CID 140858446

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2(C(F)(F)F)CC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C31H39F3N2O5/c1-18(2)41-28(39)36-25(19-10-8-7-9-11-19)24(23(29(3,4)5)26(36)27(37)38)35-17-20-16-21(12-13-22(20)40-6)30(14-15-30)31(32,33)34/h7-13,16,18,23-26,35H,14-15,17H2,1-6H3,(H,37,38)/t23-,24-,25-,26-/m0/s1
InChIKeyMZKMMXHALPNMCG-CQJMVLFOSA-N
MW576.66 g/mol
LogP6.46
Rot. Bonds8

About (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 140858446) has the molecular formula C31H39F3N2O5 and a molecular weight of 576.66 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID140858446
Molecular FormulaC31H39F3N2O5
Molecular Weight576.66 g/mol
Exact Mass576.28
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2(C(F)(F)F)CC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C31H39F3N2O5/c1-18(2)41-28(39)36-25(19-10-8-7-9-11-19)24(23(29(3,4)5)26(36)27(37)38)35-17-20-16-21(12-13-22(20)40-6)30(14-15-30)31(32,33)34/h7-13,16,18,23-26,35H,14-15,17H2,1-6H3,(H,37,38)/t23-,24-,25-,26-/m0/s1
InChIKeyMZKMMXHALPNMCG-CQJMVLFOSA-N
XLogP6.46
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140858468
tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
CID 140859312
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
CID 140859070
(2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140857964
(2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid
CID 153327629
3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 154016029
(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 134532573
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2-cyclohexyl-2-methoxyacetyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140859349
(2S,3R,4R,5S)-3-tert-butyl-1-[(2R)-2-methoxy-2-phenylacetyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858059
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140858929
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858885
(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140874647

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (CID 140858446) is (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is COc1ccc(C2(C(F)(F)F)CC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is MZKMMXHALPNMCG-CQJMVLFOSA-N. The full InChI is InChI=1S/C31H39F3N2O5/c1-18(2)41-28(39)36-25(19-10-8-7-9-11-19)24(23(29(3,4)5)26(36)27(37)38)35-17-20-16-21(12-13-22(20)40-6)30(14-15-30)31(32,33)34/h7-13,16,18,23-26,35H,14-15,17H2,1-6H3,(H,37,38)/t23-,24-,25-,26-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 576.66 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).