(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide

C19H25F2N3O3 — CID 70123101

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide
SMILESCCC1C(=O)NCCC[C@@H]1NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H25F2N3O3/c1-3-15-16(5-4-6-22-19(15)27)24-18(26)11(2)23-17(25)9-12-7-13(20)10-14(21)8-12/h7-8,10-11,15-16H,3-6,9H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t11-,15?,16-/m0/s1
InChIKeyAOCPCWFGMZRPAP-RMZCCROUSA-N
MW381.42 g/mol
LogP1.43
Rot. Bonds6

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide (PubChem CID 70123101) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide
PubChem CID70123101
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide
SMILESCCC1C(=O)NCCC[C@@H]1NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H25F2N3O3/c1-3-15-16(5-4-6-22-19(15)27)24-18(26)11(2)23-17(25)9-12-7-13(20)10-14(21)8-12/h7-8,10-11,15-16H,3-6,9H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t11-,15?,16-/m0/s1
InChIKeyAOCPCWFGMZRPAP-RMZCCROUSA-N
XLogP1.43
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide (CID 70123101) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide is CCC1C(=O)NCCC[C@@H]1NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide?
The InChIKey is AOCPCWFGMZRPAP-RMZCCROUSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c1-3-15-16(5-4-6-22-19(15)27)24-18(26)11(2)23-17(25)9-12-7-13(20)10-14(21)8-12/h7-8,10-11,15-16H,3-6,9H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t11-,15?,16-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide has a molecular weight of 381.42 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(4S)-3-ethyl-2-oxoazepan-4-yl]propanamide is sourced from PubChem (CID 70123101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).