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

C33H47N3O4 — CID 140859019

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cnc(C(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/C33H47N3O4/c1-32(2,3)25-18-23(24(40-7)20-34-25)19-35-27-26(33(4,5)6)29(31(38)39)36(28(27)21-14-10-8-11-15-21)30(37)22-16-12-9-13-17-22/h8,10-11,14-15,18,20,22,26-29,35H,9,12-13,16-17,19H2,1-7H3,(H,38,39)/t26-,27-,28-,29-/m0/s1
InChIKeyAZKCZXHSWAFLAX-DZUOILHNSA-N
MW549.76 g/mol
LogP6.13
Rot. Bonds7

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

(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140859019) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140859019
Molecular FormulaC33H47N3O4
Molecular Weight549.76 g/mol
Exact Mass549.36
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cnc(C(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/C33H47N3O4/c1-32(2,3)25-18-23(24(40-7)20-34-25)19-35-27-26(33(4,5)6)29(31(38)39)36(28(27)21-14-10-8-11-15-21)30(37)22-16-12-9-13-17-22/h8,10-11,14-15,18,20,22,26-29,35H,9,12-13,16-17,19H2,1-7H3,(H,38,39)/t26-,27-,28-,29-/m0/s1
InChIKeyAZKCZXHSWAFLAX-DZUOILHNSA-N
XLogP6.13
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858678
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858532
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(4-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858105
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-phenylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858317
(2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140858688
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,5-dimethoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857969
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858435
(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-1-(cyclohexanecarbonyl)-4-[[5-(furan-3-yl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858632
3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 154015850
(2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140858831
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,5-dihydrofuran-3-yl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857945

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140859019) is (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is COc1cnc(C(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-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is AZKCZXHSWAFLAX-DZUOILHNSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-32(2,3)25-18-23(24(40-7)20-34-25)19-35-27-26(33(4,5)6)29(31(38)39)36(28(27)21-14-10-8-11-15-21)30(37)22-16-12-9-13-17-22/h8,10-11,14-15,18,20,22,26-29,35H,9,12-13,16-17,19H2,1-7H3,(H,38,39)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 549.76 g/mol, XLogP of 6.13, 7 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-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).