(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid

C35H50F2N4O4 — CID 140858038

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCC(F)(F)CC2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C35H50F2N4O4/c1-33(2,3)23-12-13-25(45-9)22(19-23)20-39-27-26(34(4,5)6)29(32(43)44)41(31(42)21-14-16-35(36,37)17-15-21)28(27)24-11-10-18-38-30(24)40(7)8/h10-13,18-19,21,26-29,39H,14-17,20H2,1-9H3,(H,43,44)/t26-,27-,28-,29-/m0/s1
InChIKeyFCCWNVLMGQUDEJ-DZUOILHNSA-N
MW628.81 g/mol
LogP6.44
Rot. Bonds8

About (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 140858038) has the molecular formula C35H50F2N4O4 and a molecular weight of 628.81 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID140858038
Molecular FormulaC35H50F2N4O4
Molecular Weight628.81 g/mol
Exact Mass628.38
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCC(F)(F)CC2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C35H50F2N4O4/c1-33(2,3)23-12-13-25(45-9)22(19-23)20-39-27-26(34(4,5)6)29(32(43)44)41(31(42)21-14-16-35(36,37)17-15-21)28(27)24-11-10-18-38-30(24)40(7)8/h10-13,18-19,21,26-29,39H,14-17,20H2,1-9H3,(H,43,44)/t26-,27-,28-,29-/m0/s1
InChIKeyFCCWNVLMGQUDEJ-DZUOILHNSA-N
XLogP6.44
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-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-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid (CID 140858038) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCC(F)(F)CC2)[C@H]1c1cccnc1N(C)C.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FCCWNVLMGQUDEJ-DZUOILHNSA-N. The full InChI is InChI=1S/C35H50F2N4O4/c1-33(2,3)23-12-13-25(45-9)22(19-23)20-39-27-26(34(4,5)6)29(32(43)44)41(31(42)21-14-16-35(36,37)17-15-21)28(27)24-11-10-18-38-30(24)40(7)8/h10-13,18-19,21,26-29,39H,14-17,20H2,1-9H3,(H,43,44)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 628.81 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(4,4-difluorocyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).