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

C35H52N4O4 — CID 140859344

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-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)C2CCCCC2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C35H52N4O4/c1-34(2,3)24-17-18-26(43-9)23(20-24)21-37-28-27(35(4,5)6)30(33(41)42)39(32(40)22-14-11-10-12-15-22)29(28)25-16-13-19-36-31(25)38(7)8/h13,16-20,22,27-30,37H,10-12,14-15,21H2,1-9H3,(H,41,42)/t27-,28-,29-,30-/m0/s1
InChIKeyXPJWZHNFAJGWEH-KRCBVYEFSA-N
MW592.83 g/mol
LogP6.19
Rot. Bonds8

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

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 140859344) has the molecular formula C35H52N4O4 and a molecular weight of 592.83 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID140859344
Molecular FormulaC35H52N4O4
Molecular Weight592.83 g/mol
Exact Mass592.40
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-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)C2CCCCC2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C35H52N4O4/c1-34(2,3)24-17-18-26(43-9)23(20-24)21-37-28-27(35(4,5)6)30(33(41)42)39(32(40)22-14-11-10-12-15-22)29(28)25-16-13-19-36-31(25)38(7)8/h13,16-20,22,27-30,37H,10-12,14-15,21H2,1-9H3,(H,41,42)/t27-,28-,29-,30-/m0/s1
InChIKeyXPJWZHNFAJGWEH-KRCBVYEFSA-N
XLogP6.19
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid (CID 140859344) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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)C2CCCCC2)[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-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XPJWZHNFAJGWEH-KRCBVYEFSA-N. The full InChI is InChI=1S/C35H52N4O4/c1-34(2,3)24-17-18-26(43-9)23(20-24)21-37-28-27(35(4,5)6)30(33(41)42)39(32(40)22-14-11-10-12-15-22)29(28)25-16-13-19-36-31(25)38(7)8/h13,16-20,22,27-30,37H,10-12,14-15,21H2,1-9H3,(H,41,42)/t27-,28-,29-,30-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 592.83 g/mol, XLogP of 6.19, 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-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).