(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide

C32H41ClFN3O3 — CID 69062273

IUPAC(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O
InChIInChI=1S/C32H41ClFN3O3/c1-2-8-25(30(35)38)26(18-21-9-3-4-10-21)31(39)36-29-13-5-6-16-37(32(29)40)20-22-11-7-12-23(17-22)24-14-15-28(34)27(33)19-24/h7,11-12,14-15,17,19,21,25-26,29H,2-6,8-10,13,16,18,20H2,1H3,(H2,35,38)(H,36,39)/t25-,26+,29-/m0/s1
InChIKeyQYUGNEUHFPDWNU-HFASVGIHSA-N
MW570.15 g/mol
LogP6.24
Rot. Bonds11

About (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide

(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide (PubChem CID 69062273) has the molecular formula C32H41ClFN3O3 and a molecular weight of 570.15 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide
PubChem CID69062273
Molecular FormulaC32H41ClFN3O3
Molecular Weight570.15 g/mol
Exact Mass569.28
IUPAC Name(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O
InChIInChI=1S/C32H41ClFN3O3/c1-2-8-25(30(35)38)26(18-21-9-3-4-10-21)31(39)36-29-13-5-6-16-37(32(29)40)20-22-11-7-12-23(17-22)24-14-15-28(34)27(33)19-24/h7,11-12,14-15,17,19,21,25-26,29H,2-6,8-10,13,16,18,20H2,1H3,(H2,35,38)(H,36,39)/t25-,26+,29-/m0/s1
InChIKeyQYUGNEUHFPDWNU-HFASVGIHSA-N
XLogP6.24
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.15
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide (CID 69062273) is (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide is CCC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O.
What is the InChIKey of (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide?
The InChIKey is QYUGNEUHFPDWNU-HFASVGIHSA-N. The full InChI is InChI=1S/C32H41ClFN3O3/c1-2-8-25(30(35)38)26(18-21-9-3-4-10-21)31(39)36-29-13-5-6-16-37(32(29)40)20-22-11-7-12-23(17-22)24-14-15-28(34)27(33)19-24/h7,11-12,14-15,17,19,21,25-26,29H,2-6,8-10,13,16,18,20H2,1H3,(H2,35,38)(H,36,39)/t25-,26+,29-/m0/s1.
What are the key properties of (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide?
(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide has a molecular weight of 570.15 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide is sourced from PubChem (CID 69062273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).