tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate

C29H38N2O4S — CID 86752308

IUPACtert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate
SMILESCC(C)CC(C(=O)OC(C)(C)C)N1Cc2ccccc2CC(NC(=O)C(S)Cc2ccccc2)C1=O
InChIInChI=1S/C29H38N2O4S/c1-19(2)15-24(28(34)35-29(3,4)5)31-18-22-14-10-9-13-21(22)17-23(27(31)33)30-26(32)25(36)16-20-11-7-6-8-12-20/h6-14,19,23-25,36H,15-18H2,1-5H3,(H,30,32)
InChIKeyHUPYPRMQONEZEB-UHFFFAOYSA-N
MW510.70 g/mol
LogP4.35
Rot. Bonds8

About tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate

tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate (PubChem CID 86752308) has the molecular formula C29H38N2O4S and a molecular weight of 510.70 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate
PubChem CID86752308
Molecular FormulaC29H38N2O4S
Molecular Weight510.70 g/mol
Exact Mass510.26
IUPAC Nametert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate
SMILESCC(C)CC(C(=O)OC(C)(C)C)N1Cc2ccccc2CC(NC(=O)C(S)Cc2ccccc2)C1=O
InChIInChI=1S/C29H38N2O4S/c1-19(2)15-24(28(34)35-29(3,4)5)31-18-22-14-10-9-13-21(22)17-23(27(31)33)30-26(32)25(36)16-20-11-7-6-8-12-20/h6-14,19,23-25,36H,15-18H2,1-5H3,(H,30,32)
InChIKeyHUPYPRMQONEZEB-UHFFFAOYSA-N
XLogP4.35
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid
CID 22874528
N-(1-methyl-2,6-dioxopiperidin-3-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031624
(2S)-N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 39348917
tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 91540229
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 58918923
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
methyl 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]pentanoate
CID 611542
tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155783241
benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate
CID 140506281
(2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide
CID 44581400
methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate
CID 53316800
2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 89122038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate?
The IUPAC name of tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate (CID 86752308) is tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate?
The canonical SMILES for tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate is CC(C)CC(C(=O)OC(C)(C)C)N1Cc2ccccc2CC(NC(=O)C(S)Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate?
The InChIKey is HUPYPRMQONEZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4S/c1-19(2)15-24(28(34)35-29(3,4)5)31-18-22-14-10-9-13-21(22)17-23(27(31)33)30-26(32)25(36)16-20-11-7-6-8-12-20/h6-14,19,23-25,36H,15-18H2,1-5H3,(H,30,32).
What are the key properties of tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate?
tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate has a molecular weight of 510.70 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate is sourced from PubChem (CID 86752308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).