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

C24H29N3O4 — CID 146699407

IUPAC(4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O
InChIInChI=1S/C24H29N3O4/c1-3-15(2)22(28)26-19-13-14-31-21-12-11-20(27(21)24(19)30)23(29)25-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15,19-21H,3,11-14H2,1-2H3,(H,25,29)(H,26,28)/t15-,19+,20?,21+/m1/s1
InChIKeyQSWMKFCACUUSHZ-JKRQLLNHSA-N
MW423.51 g/mol
LogP3.05
Rot. Bonds5

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

(4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide (PubChem CID 146699407) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide.

Molecular Properties

Compound Name(4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
PubChem CID146699407
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O
InChIInChI=1S/C24H29N3O4/c1-3-15(2)22(28)26-19-13-14-31-21-12-11-20(27(21)24(19)30)23(29)25-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15,19-21H,3,11-14H2,1-2H3,(H,25,29)(H,26,28)/t15-,19+,20?,21+/m1/s1
InChIKeyQSWMKFCACUUSHZ-JKRQLLNHSA-N
XLogP3.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The IUPAC name of (4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide (CID 146699407) is (4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide.
What is the SMILES notation for (4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The canonical SMILES for (4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide is CC[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O.
What is the InChIKey of (4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The InChIKey is QSWMKFCACUUSHZ-JKRQLLNHSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-3-15(2)22(28)26-19-13-14-31-21-12-11-20(27(21)24(19)30)23(29)25-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15,19-21H,3,11-14H2,1-2H3,(H,25,29)(H,26,28)/t15-,19+,20?,21+/m1/s1.
What are the key properties of (4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
(4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide is sourced from PubChem (CID 146699407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).