(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

C27H36F3N5O4 — CID 140858916

IUPAC(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc(N[C@@H]2[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)OC(C)C)[C@@H]2c2cccnc2N(C)C)n1
InChIInChI=1S/C27H36F3N5O4/c1-14(2)39-25(38)35-21(17-10-9-11-31-23(17)34(7)8)20(19(26(4,5)6)22(35)24(36)37)33-18-13-16(27(28,29)30)12-15(3)32-18/h9-14,19-22H,1-8H3,(H,32,33)(H,36,37)/t19-,20-,21-,22-/m1/s1
InChIKeyMBPKLXVYUINOHC-GXRSIYKFSA-N
MW551.61 g/mol
LogP5.37
Rot. Bonds6

About (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 140858916) has the molecular formula C27H36F3N5O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID140858916
Molecular FormulaC27H36F3N5O4
Molecular Weight551.61 g/mol
Exact Mass551.27
IUPAC Name(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc(N[C@@H]2[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)OC(C)C)[C@@H]2c2cccnc2N(C)C)n1
InChIInChI=1S/C27H36F3N5O4/c1-14(2)39-25(38)35-21(17-10-9-11-31-23(17)34(7)8)20(19(26(4,5)6)22(35)24(36)37)33-18-13-16(27(28,29)30)12-15(3)32-18/h9-14,19-22H,1-8H3,(H,32,33)(H,36,37)/t19-,20-,21-,22-/m1/s1
InChIKeyMBPKLXVYUINOHC-GXRSIYKFSA-N
XLogP5.37
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 10456473
(S)-3-(2-{(R)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 11744536
(2-Oxo-3-(2-(5,6,7,8-tetrahydro[1,8]-naphthyridin-2-yl)ethyl)pyrrolidin-1-yl)acetyl-3(S)-pyridin-3-yl-beta-alanine
CID 44368757
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-(dimethylamino)-3-pyridinyl]amino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
CID 168293715
(2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
CID 146208929
(2S)-2-[(2-methyl-2-pyridin-3-ylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146208941
3-[[2-[2-Oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20641816
ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate
CID 23630213
methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate
CID 23630214
3-[[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl]cyclopentyl]amino]-2,2-dimethylpropanoic acid
CID 23630371
N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 57172841
tert-butyl N-[(1R,3S)-3-(oxolan-3-yl)-3-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl]cyclopentyl]carbamate
CID 57938716

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (CID 140858916) is (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is Cc1cc(C(F)(F)F)cc(N[C@@H]2[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)OC(C)C)[C@@H]2c2cccnc2N(C)C)n1.
What is the InChIKey of (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is MBPKLXVYUINOHC-GXRSIYKFSA-N. The full InChI is InChI=1S/C27H36F3N5O4/c1-14(2)39-25(38)35-21(17-10-9-11-31-23(17)34(7)8)20(19(26(4,5)6)22(35)24(36)37)33-18-13-16(27(28,29)30)12-15(3)32-18/h9-14,19-22H,1-8H3,(H,32,33)(H,36,37)/t19-,20-,21-,22-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 551.61 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).