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

C32H39ClFN3O3 — CID 69069485

IUPAC(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide
SMILESC=CC[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/C32H39ClFN3O3/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/h2,7,11-12,14-15,17,19,21,25-26,29H,1,3-6,8-10,13,16,18,20H2,(H2,35,38)(H,36,39)/t25-,26+,29-/m0/s1
InChIKeyUXHDIYWEAVRXSJ-HFASVGIHSA-N
MW568.13 g/mol
LogP6.02
Rot. Bonds11

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

(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide (PubChem CID 69069485) has the molecular formula C32H39ClFN3O3 and a molecular weight of 568.13 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-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide
PubChem CID69069485
Molecular FormulaC32H39ClFN3O3
Molecular Weight568.13 g/mol
Exact Mass567.27
IUPAC Name(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide
SMILESC=CC[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/C32H39ClFN3O3/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/h2,7,11-12,14-15,17,19,21,25-26,29H,1,3-6,8-10,13,16,18,20H2,(H2,35,38)(H,36,39)/t25-,26+,29-/m0/s1
InChIKeyUXHDIYWEAVRXSJ-HFASVGIHSA-N
XLogP6.02
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.13
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-prop-2-enylbutanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide (CID 69069485) is (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide.
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-prop-2-enylbutanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide is C=CC[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-prop-2-enylbutanediamide?
The InChIKey is UXHDIYWEAVRXSJ-HFASVGIHSA-N. The full InChI is InChI=1S/C32H39ClFN3O3/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/h2,7,11-12,14-15,17,19,21,25-26,29H,1,3-6,8-10,13,16,18,20H2,(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-prop-2-enylbutanediamide?
(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide has a molecular weight of 568.13 g/mol, XLogP of 6.02, 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-prop-2-enylbutanediamide is sourced from PubChem (CID 69069485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).