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

C26H26BrN3O6 — CID 73054593

IUPAC(3S)-5-[(6-bromo-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(Br)ccc23)C1=O
InChIInChI=1S/C26H26BrN3O6/c1-14(28-2)24(31)29-20-13-36-23-18(26(33)34)5-4-6-21(23)30(25(20)32)12-19-17-9-8-16(27)11-15(17)7-10-22(19)35-3/h4-11,14,20,28H,12-13H2,1-3H3,(H,29,31)(H,33,34)/t14-,20-/m0/s1
InChIKeyRLXORJZNFQJZRM-XOBRGWDASA-N
MW556.41 g/mol
LogP3.33
Rot. Bonds7

About (3S)-5-[(6-bromo-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-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid (PubChem CID 73054593) has the molecular formula C26H26BrN3O6 and a molecular weight of 556.41 g/mol. Its IUPAC name is (3S)-5-[(6-bromo-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-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
PubChem CID73054593
Molecular FormulaC26H26BrN3O6
Molecular Weight556.41 g/mol
Exact Mass555.10
IUPAC Name(3S)-5-[(6-bromo-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(Br)ccc23)C1=O
InChIInChI=1S/C26H26BrN3O6/c1-14(28-2)24(31)29-20-13-36-23-18(26(33)34)5-4-6-21(23)30(25(20)32)12-19-17-9-8-16(27)11-15(17)7-10-22(19)35-3/h4-11,14,20,28H,12-13H2,1-3H3,(H,29,31)(H,33,34)/t14-,20-/m0/s1
InChIKeyRLXORJZNFQJZRM-XOBRGWDASA-N
XLogP3.33
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-5-[(6-bromo-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-bromo-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-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid (CID 73054593) is (3S)-5-[(6-bromo-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-bromo-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-bromo-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(Br)ccc23)C1=O.
What is the InChIKey of (3S)-5-[(6-bromo-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 RLXORJZNFQJZRM-XOBRGWDASA-N. The full InChI is InChI=1S/C26H26BrN3O6/c1-14(28-2)24(31)29-20-13-36-23-18(26(33)34)5-4-6-21(23)30(25(20)32)12-19-17-9-8-16(27)11-15(17)7-10-22(19)35-3/h4-11,14,20,28H,12-13H2,1-3H3,(H,29,31)(H,33,34)/t14-,20-/m0/s1.
What are the key properties of (3S)-5-[(6-bromo-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-bromo-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 556.41 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(6-bromo-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 73054593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).