(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid

C26H27N3O6 — CID 73057219

IUPAC(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)O)cccc2N(Cc2c(OC)ccc3ccccc23)C1=O
InChIInChI=1S/C26H27N3O6/c1-15(27-2)24(30)28-20-14-35-23-18(26(32)33)9-6-10-21(23)29(25(20)31)13-19-17-8-5-4-7-16(17)11-12-22(19)34-3/h4-12,15,20,27H,13-14H2,1-3H3,(H,28,30)(H,32,33)/t15-,20-/m0/s1
InChIKeyUSEHOLSOYKSOSD-YWZLYKJASA-N
MW477.52 g/mol
LogP2.56
Rot. Bonds7

About (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid

(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid (PubChem CID 73057219) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
PubChem CID73057219
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)O)cccc2N(Cc2c(OC)ccc3ccccc23)C1=O
InChIInChI=1S/C26H27N3O6/c1-15(27-2)24(30)28-20-14-35-23-18(26(32)33)9-6-10-21(23)29(25(20)31)13-19-17-8-5-4-7-16(17)11-12-22(19)34-3/h4-12,15,20,27H,13-14H2,1-3H3,(H,28,30)(H,32,33)/t15-,20-/m0/s1
InChIKeyUSEHOLSOYKSOSD-YWZLYKJASA-N
XLogP2.56
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid?
The IUPAC name of (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid (CID 73057219) is (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid?
The canonical SMILES for (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid is CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)O)cccc2N(Cc2c(OC)ccc3ccccc23)C1=O.
What is the InChIKey of (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid?
The InChIKey is USEHOLSOYKSOSD-YWZLYKJASA-N. The full InChI is InChI=1S/C26H27N3O6/c1-15(27-2)24(30)28-20-14-35-23-18(26(32)33)9-6-10-21(23)29(25(20)31)13-19-17-8-5-4-7-16(17)11-12-22(19)34-3/h4-12,15,20,27H,13-14H2,1-3H3,(H,28,30)(H,32,33)/t15-,20-/m0/s1.
What are the key properties of (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid?
(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid has a molecular weight of 477.52 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 73057219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).