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

C40H49N5O5 — CID 140859033

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)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(Oc3ccccn3)cc2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C40H49N5O5/c1-39(2,3)27-17-20-30(49-9)26(23-27)24-43-33-32(40(4,5)6)35(38(47)48)45(34(33)29-13-12-22-42-36(29)44(7)8)37(46)25-15-18-28(19-16-25)50-31-14-10-11-21-41-31/h10-23,32-35,43H,24H2,1-9H3,(H,47,48)/t32-,33-,34-,35-/m0/s1
InChIKeyNZKWOVUOBNBGAG-BBACVFHCSA-N
MW679.86 g/mol
LogP7.11
Rot. Bonds10

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

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 140859033) has the molecular formula C40H49N5O5 and a molecular weight of 679.86 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID140859033
Molecular FormulaC40H49N5O5
Molecular Weight679.86 g/mol
Exact Mass679.37
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)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(Oc3ccccn3)cc2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C40H49N5O5/c1-39(2,3)27-17-20-30(49-9)26(23-27)24-43-33-32(40(4,5)6)35(38(47)48)45(34(33)29-13-12-22-42-36(29)44(7)8)37(46)25-15-18-28(19-16-25)50-31-14-10-11-21-41-31/h10-23,32-35,43H,24H2,1-9H3,(H,47,48)/t32-,33-,34-,35-/m0/s1
InChIKeyNZKWOVUOBNBGAG-BBACVFHCSA-N
XLogP7.11
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid (CID 140859033) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)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(Oc3ccccn3)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]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NZKWOVUOBNBGAG-BBACVFHCSA-N. The full InChI is InChI=1S/C40H49N5O5/c1-39(2,3)27-17-20-30(49-9)26(23-27)24-43-33-32(40(4,5)6)35(38(47)48)45(34(33)29-13-12-22-42-36(29)44(7)8)37(46)25-15-18-28(19-16-25)50-31-14-10-11-21-41-31/h10-23,32-35,43H,24H2,1-9H3,(H,47,48)/t32-,33-,34-,35-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 679.86 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-5-[2-(dimethylamino)-3-pyridinyl]-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).