(2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid

C25H35ClN4O4 — CID 89431714

IUPAC(2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)c1cc(Cl)cnc1NC1CCN(C(=O)O)[C@@H]1C1C2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C25H35ClN4O4/c1-24(2,3)29-22(31)17-8-16(26)12-27-21(17)28-18-4-5-30(23(32)33)20(18)19-14-6-13-7-15(19)11-25(34,9-13)10-14/h8,12-15,18-20,34H,4-7,9-11H2,1-3H3,(H,27,28)(H,29,31)(H,32,33)/t13?,14-,15?,18?,19?,20-,25?/m0/s1
InChIKeyBVMXZYYQYUYQHQ-ZWPULYLSSA-N
MW491.03 g/mol
LogP3.98
Rot. Bonds4

About (2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid

(2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid (PubChem CID 89431714) has the molecular formula C25H35ClN4O4 and a molecular weight of 491.03 g/mol. Its IUPAC name is (2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
PubChem CID89431714
Molecular FormulaC25H35ClN4O4
Molecular Weight491.03 g/mol
Exact Mass490.23
IUPAC Name(2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)c1cc(Cl)cnc1NC1CCN(C(=O)O)[C@@H]1C1C2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C25H35ClN4O4/c1-24(2,3)29-22(31)17-8-16(26)12-27-21(17)28-18-4-5-30(23(32)33)20(18)19-14-6-13-7-15(19)11-25(34,9-13)10-14/h8,12-15,18-20,34H,4-7,9-11H2,1-3H3,(H,27,28)(H,29,31)(H,32,33)/t13?,14-,15?,18?,19?,20-,25?/m0/s1
InChIKeyBVMXZYYQYUYQHQ-ZWPULYLSSA-N
XLogP3.98
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431877
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431830
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431829
2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid
CID 89431759
3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431775
3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
CID 154499612
(5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 76747198
(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
CID 89431794
3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid
CID 89431911
2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431848
(2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431730
[(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67479724

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid (CID 89431714) is (2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid is CC(C)(C)NC(=O)c1cc(Cl)cnc1NC1CCN(C(=O)O)[C@@H]1C1C2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of (2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BVMXZYYQYUYQHQ-ZWPULYLSSA-N. The full InChI is InChI=1S/C25H35ClN4O4/c1-24(2,3)29-22(31)17-8-16(26)12-27-21(17)28-18-4-5-30(23(32)33)20(18)19-14-6-13-7-15(19)11-25(34,9-13)10-14/h8,12-15,18-20,34H,4-7,9-11H2,1-3H3,(H,27,28)(H,29,31)(H,32,33)/t13?,14-,15?,18?,19?,20-,25?/m0/s1.
What are the key properties of (2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
(2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid has a molecular weight of 491.03 g/mol, XLogP of 3.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89431714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).