(2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

C30H35F2N3O4 — CID 58627730

IUPAC(2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(CC2CC2)[C@H]2CCCC[C@@H]2O[C@H]1c1ccccc1
InChIInChI=1S/C30H35F2N3O4/c1-18(33-26(36)15-20-13-22(31)16-23(32)14-20)29(37)34-27-28(21-7-3-2-4-8-21)39-25-10-6-5-9-24(25)35(30(27)38)17-19-11-12-19/h2-4,7-8,13-14,16,18-19,24-25,27-28H,5-6,9-12,15,17H2,1H3,(H,33,36)(H,34,37)/t18-,24-,25-,27+,28-/m0/s1
InChIKeySNTKSWWPZRFENA-PBWNSNEJSA-N
MW539.62 g/mol
LogP3.82
Rot. Bonds8

About (2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

(2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (PubChem CID 58627730) has the molecular formula C30H35F2N3O4 and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
PubChem CID58627730
Molecular FormulaC30H35F2N3O4
Molecular Weight539.62 g/mol
Exact Mass539.26
IUPAC Name(2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(CC2CC2)[C@H]2CCCC[C@@H]2O[C@H]1c1ccccc1
InChIInChI=1S/C30H35F2N3O4/c1-18(33-26(36)15-20-13-22(31)16-23(32)14-20)29(37)34-27-28(21-7-3-2-4-8-21)39-25-10-6-5-9-24(25)35(30(27)38)17-19-11-12-19/h2-4,7-8,13-14,16,18-19,24-25,27-28H,5-6,9-12,15,17H2,1H3,(H,33,36)(H,34,37)/t18-,24-,25-,27+,28-/m0/s1
InChIKeySNTKSWWPZRFENA-PBWNSNEJSA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (CID 58627730) is (2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(CC2CC2)[C@H]2CCCC[C@@H]2O[C@H]1c1ccccc1.
What is the InChIKey of (2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The InChIKey is SNTKSWWPZRFENA-PBWNSNEJSA-N. The full InChI is InChI=1S/C30H35F2N3O4/c1-18(33-26(36)15-20-13-22(31)16-23(32)14-20)29(37)34-27-28(21-7-3-2-4-8-21)39-25-10-6-5-9-24(25)35(30(27)38)17-19-11-12-19/h2-4,7-8,13-14,16,18-19,24-25,27-28H,5-6,9-12,15,17H2,1H3,(H,33,36)(H,34,37)/t18-,24-,25-,27+,28-/m0/s1.
What are the key properties of (2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
(2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide has a molecular weight of 539.62 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3R,5aS,9aS)-5-(cyclopropylmethyl)-4-oxo-2-phenyl-2,3,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]oxazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 58627730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).