(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid

C25H29F3N4O6 — CID 146026935

IUPAC(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC[C@@H](C(=O)Nc3cccc4ccccc34)N2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O4.C2HF3O2/c1-14(24-2)21(28)26-18-12-13-31-20-11-10-19(27(20)23(18)30)22(29)25-17-9-5-7-15-6-3-4-8-16(15)17;3-2(4,5)1(6)7/h3-9,14,18-20,24H,10-13H2,1-2H3,(H,25,29)(H,26,28);(H,6,7)/t14-,18-,19-,20-;/m0./s1
InChIKeyCKJZMPFAWQMLGC-KZVJGTPHSA-N
MW538.52 g/mol
LogP2.24
Rot. Bonds5

About (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid

(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146026935) has the molecular formula C25H29F3N4O6 and a molecular weight of 538.52 g/mol. Its IUPAC name is (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146026935
Molecular FormulaC25H29F3N4O6
Molecular Weight538.52 g/mol
Exact Mass538.20
IUPAC Name(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC[C@@H](C(=O)Nc3cccc4ccccc34)N2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O4.C2HF3O2/c1-14(24-2)21(28)26-18-12-13-31-20-11-10-19(27(20)23(18)30)22(29)25-17-9-5-7-15-6-3-4-8-16(15)17;3-2(4,5)1(6)7/h3-9,14,18-20,24H,10-13H2,1-2H3,(H,25,29)(H,26,28);(H,6,7)/t14-,18-,19-,20-;/m0./s1
InChIKeyCKJZMPFAWQMLGC-KZVJGTPHSA-N
XLogP2.24
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 146026935) is (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid is CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC[C@@H](C(=O)Nc3cccc4ccccc34)N2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CKJZMPFAWQMLGC-KZVJGTPHSA-N. The full InChI is InChI=1S/C23H28N4O4.C2HF3O2/c1-14(24-2)21(28)26-18-12-13-31-20-11-10-19(27(20)23(18)30)22(29)25-17-9-5-7-15-6-3-4-8-16(15)17;3-2(4,5)1(6)7/h3-9,14,18-20,24H,10-13H2,1-2H3,(H,25,29)(H,26,28);(H,6,7)/t14-,18-,19-,20-;/m0./s1.
What are the key properties of (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.52 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146026935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).