(4S,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;formic acid

C24H30N4O6 — CID 146026946

IUPAC(4S,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;formic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O.O=CO
InChIInChI=1S/C23H28N4O4.CH2O2/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;2-1-3/h3-9,14,18-20,24H,10-13H2,1-2H3,(H,25,29)(H,26,28);1H,(H,2,3)/t14-,18-,19?,20-;/m0./s1
InChIKeyFUJGSAURKMNSAX-WMKLPHDDSA-N
MW470.53 g/mol
LogP1.31
Rot. Bonds5

About (4S,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;formic acid

(4S,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;formic acid (PubChem CID 146026946) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is (4S,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;formic acid.

Molecular Properties

Compound Name(4S,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;formic acid
PubChem CID146026946
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name(4S,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;formic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O.O=CO
InChIInChI=1S/C23H28N4O4.CH2O2/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;2-1-3/h3-9,14,18-20,24H,10-13H2,1-2H3,(H,25,29)(H,26,28);1H,(H,2,3)/t14-,18-,19?,20-;/m0./s1
InChIKeyFUJGSAURKMNSAX-WMKLPHDDSA-N
XLogP1.31
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,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;formic acid?
The IUPAC name of (4S,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;formic acid (CID 146026946) is (4S,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;formic acid.
What is the SMILES notation for (4S,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;formic acid?
The canonical SMILES for (4S,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;formic acid is CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O.O=CO.
What is the InChIKey of (4S,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;formic acid?
The InChIKey is FUJGSAURKMNSAX-WMKLPHDDSA-N. The full InChI is InChI=1S/C23H28N4O4.CH2O2/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;2-1-3/h3-9,14,18-20,24H,10-13H2,1-2H3,(H,25,29)(H,26,28);1H,(H,2,3)/t14-,18-,19?,20-;/m0./s1.
What are the key properties of (4S,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;formic acid?
(4S,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;formic acid has a molecular weight of 470.53 g/mol, XLogP of 1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,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;formic acid is sourced from PubChem (CID 146026946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).