(3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid

C27H27N3O8 — CID 73054855

IUPAC(3S)-5-[(6-carboxy-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)ccc3cc(C(=O)O)ccc23)C1=O
InChIInChI=1S/C27H27N3O8/c1-14(28-2)24(31)29-20-13-38-23-18(27(35)36)5-4-6-21(23)30(25(20)32)12-19-17-9-7-16(26(33)34)11-15(17)8-10-22(19)37-3/h4-11,14,20,28H,12-13H2,1-3H3,(H,29,31)(H,33,34)(H,35,36)/t14-,20-/m0/s1
InChIKeyUBDIHOBHGQIEPP-XOBRGWDASA-N
MW521.53 g/mol
LogP2.26
Rot. Bonds8

About (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid

(3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid (PubChem CID 73054855) has the molecular formula C27H27N3O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is (3S)-5-[(6-carboxy-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-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
PubChem CID73054855
Molecular FormulaC27H27N3O8
Molecular Weight521.53 g/mol
Exact Mass521.18
IUPAC Name(3S)-5-[(6-carboxy-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)ccc3cc(C(=O)O)ccc23)C1=O
InChIInChI=1S/C27H27N3O8/c1-14(28-2)24(31)29-20-13-38-23-18(27(35)36)5-4-6-21(23)30(25(20)32)12-19-17-9-7-16(26(33)34)11-15(17)8-10-22(19)37-3/h4-11,14,20,28H,12-13H2,1-3H3,(H,29,31)(H,33,34)(H,35,36)/t14-,20-/m0/s1
InChIKeyUBDIHOBHGQIEPP-XOBRGWDASA-N
XLogP2.26
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(6-carboxy-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-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid (CID 73054855) is (3S)-5-[(6-carboxy-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-[(6-carboxy-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-[(6-carboxy-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)ccc3cc(C(=O)O)ccc23)C1=O.
What is the InChIKey of (3S)-5-[(6-carboxy-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 UBDIHOBHGQIEPP-XOBRGWDASA-N. The full InChI is InChI=1S/C27H27N3O8/c1-14(28-2)24(31)29-20-13-38-23-18(27(35)36)5-4-6-21(23)30(25(20)32)12-19-17-9-7-16(26(33)34)11-15(17)8-10-22(19)37-3/h4-11,14,20,28H,12-13H2,1-3H3,(H,29,31)(H,33,34)(H,35,36)/t14-,20-/m0/s1.
What are the key properties of (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid?
(3S)-5-[(6-carboxy-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 521.53 g/mol, XLogP of 2.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(6-carboxy-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 73054855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).