6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid

C30H33N3O7 — CID 71819720

IUPAC6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)c2ccccc2OC12CCOCC2
InChIInChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1
InChIKeyPXBQMHIHZVFKSD-HFJWLAOPSA-N
MW547.61 g/mol
LogP3.11
Rot. Bonds7

About 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid

6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid (PubChem CID 71819720) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid
PubChem CID71819720
Molecular FormulaC30H33N3O7
Molecular Weight547.61 g/mol
Exact Mass547.23
IUPAC Name6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)c2ccccc2OC12CCOCC2
InChIInChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1
InChIKeyPXBQMHIHZVFKSD-HFJWLAOPSA-N
XLogP3.11
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid with MolForge

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Related Compounds

3-Hydroxy-2-naphtho-o-phenetidide
CID 66716
3-({5-[(N-Acetyl-3-{4-[(carboxycarbonyl)(2-carboxyphenyl)amino]-1-naphthyl}-L-alanyl)amino]pentyl}oxy)-2-naphthoic acid
CID 447410
2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11259714
5-tert-butyl-N-cyclopropyl-2-methoxy-3-(2-(4-(2-morpholinoethoxy)naphthalen-1-yl)-2-oxoacetamido)benzamide
CID 11444535
(2S)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72712972
6-Methoxy-5-(((S)-3-((S)-2-(methylamino)propanamido)-4-oxo-2',3',5',6'-tetrahydro-3H-spiro[benzo[b][1,4]oxazepine-2,4'-pyran]-5(4H)-yl)methyl)-2-naphthoic acid trifluoroacetate
CID 72712974
3-(5-(2-acetamido-3-(4-(carboxy-N-(2-carboxyphenyl)formamido))naphthalen-1-yl)propanamido)pentyloxy)-2-naphthoic acid
CID 4469997
[4-(2-Ethoxyphenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 9415520
3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid
CID 45267908
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72712968
(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide;hydrochloride
CID 72712970
2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate
CID 10188384

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid (CID 71819720) is 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)c2ccccc2OC12CCOCC2.
What is the InChIKey of 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid?
The InChIKey is PXBQMHIHZVFKSD-HFJWLAOPSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1.
What are the key properties of 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid?
6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid has a molecular weight of 547.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 71819720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).