(3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride

C28H30ClN5O6 — CID 70001104

IUPAC(3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)N(CC(=O)N[C@@H](CC(=O)O)c1cccnc1)CCO2.Cl
InChIInChI=1S/C28H29N5O6.ClH/c1-32(17-19-6-3-2-4-7-19)28(38)30-21-9-10-24-22(14-21)27(37)33(12-13-39-24)18-25(34)31-23(15-26(35)36)20-8-5-11-29-16-20;/h2-11,14,16,23H,12-13,15,17-18H2,1H3,(H,30,38)(H,31,34)(H,35,36);1H/t23-;/m0./s1
InChIKeySINKKPKEFABEOA-BQAIUKQQSA-N
MW568.03 g/mol
LogP3.33
Rot. Bonds9

About (3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride

(3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride (PubChem CID 70001104) has the molecular formula C28H30ClN5O6 and a molecular weight of 568.03 g/mol. Its IUPAC name is (3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride
PubChem CID70001104
Molecular FormulaC28H30ClN5O6
Molecular Weight568.03 g/mol
Exact Mass567.19
IUPAC Name(3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)N(CC(=O)N[C@@H](CC(=O)O)c1cccnc1)CCO2.Cl
InChIInChI=1S/C28H29N5O6.ClH/c1-32(17-19-6-3-2-4-7-19)28(38)30-21-9-10-24-22(14-21)27(37)33(12-13-39-24)18-25(34)31-23(15-26(35)36)20-8-5-11-29-16-20;/h2-11,14,16,23H,12-13,15,17-18H2,1H3,(H,30,38)(H,31,34)(H,35,36);1H/t23-;/m0./s1
InChIKeySINKKPKEFABEOA-BQAIUKQQSA-N
XLogP3.33
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.03
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride with MolForge

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Related Compounds

3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 61340772
3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid
CID 10127029
1-benzyl-1-methyl-3-pyridin-4-ylurea
CID 47385426
3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 11762667
3-(furan-2-carbonylamino)-3-pyridin-3-ylpropanoic acid
CID 82090064
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-phenoxyacetamide
CID 16826896
5-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63157620
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-(3-methylphenyl)acetamide
CID 40957969
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide
CID 18571551
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-(4-methoxyphenyl)acetamide
CID 16826905
1-[(3-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17403084
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 110001775

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride?
The IUPAC name of (3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride (CID 70001104) is (3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride is CN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)N(CC(=O)N[C@@H](CC(=O)O)c1cccnc1)CCO2.Cl.
What is the InChIKey of (3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride?
The InChIKey is SINKKPKEFABEOA-BQAIUKQQSA-N. The full InChI is InChI=1S/C28H29N5O6.ClH/c1-32(17-19-6-3-2-4-7-19)28(38)30-21-9-10-24-22(14-21)27(37)33(12-13-39-24)18-25(34)31-23(15-26(35)36)20-8-5-11-29-16-20;/h2-11,14,16,23H,12-13,15,17-18H2,1H3,(H,30,38)(H,31,34)(H,35,36);1H/t23-;/m0./s1.
What are the key properties of (3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride?
(3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride has a molecular weight of 568.03 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride is sourced from PubChem (CID 70001104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).