(2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C31H33ClF2N4O5 — CID 58682454

IUPAC(2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1cc(Cl)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccnc1
InChIInChI=1S/C31H33ClF2N4O5/c1-19-11-23(32)12-20(2)28(19)43-17-26(39)37-24(13-21-7-4-3-5-8-21)27(40)30(42)38-18-31(33,34)14-25(38)29(41)36-16-22-9-6-10-35-15-22/h3-12,15,24-25,27,40H,13-14,16-18H2,1-2H3,(H,36,41)(H,37,39)/t24-,25-,27-/m0/s1
InChIKeyPTYPQRJQUKOWNR-KLJDGLGGSA-N
MW615.08 g/mol
LogP3.37
Rot. Bonds11

About (2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 58682454) has the molecular formula C31H33ClF2N4O5 and a molecular weight of 615.08 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID58682454
Molecular FormulaC31H33ClF2N4O5
Molecular Weight615.08 g/mol
Exact Mass614.21
IUPAC Name(2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1cc(Cl)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccnc1
InChIInChI=1S/C31H33ClF2N4O5/c1-19-11-23(32)12-20(2)28(19)43-17-26(39)37-24(13-21-7-4-3-5-8-21)27(40)30(42)38-18-31(33,34)14-25(38)29(41)36-16-22-9-6-10-35-15-22/h3-12,15,24-25,27,40H,13-14,16-18H2,1-2H3,(H,36,41)(H,37,39)/t24-,25-,27-/m0/s1
InChIKeyPTYPQRJQUKOWNR-KLJDGLGGSA-N
XLogP3.37
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.08
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 58682454) is (2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is Cc1cc(Cl)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccnc1.
What is the InChIKey of (2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is PTYPQRJQUKOWNR-KLJDGLGGSA-N. The full InChI is InChI=1S/C31H33ClF2N4O5/c1-19-11-23(32)12-20(2)28(19)43-17-26(39)37-24(13-21-7-4-3-5-8-21)27(40)30(42)38-18-31(33,34)14-25(38)29(41)36-16-22-9-6-10-35-15-22/h3-12,15,24-25,27,40H,13-14,16-18H2,1-2H3,(H,36,41)(H,37,39)/t24-,25-,27-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 615.08 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-3-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58682454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).