tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C33H36BrN3O6 — CID 167362507

IUPACtert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(O)ccc2C[C@H]1[C@H](O)CNC(=O)c1ccc2c(c1)CCN(C(=O)c1ccc(Br)cc1)C2
InChIInChI=1S/C33H36BrN3O6/c1-33(2,3)43-32(42)37-19-25-15-27(38)11-8-21(25)16-28(37)29(39)17-35-30(40)23-4-5-24-18-36(13-12-22(24)14-23)31(41)20-6-9-26(34)10-7-20/h4-11,14-15,28-29,38-39H,12-13,16-19H2,1-3H3,(H,35,40)/t28-,29+/m0/s1
InChIKeyQDDVLMHHOMRSIW-URLMMPGGSA-N
MW650.57 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167362507) has the molecular formula C33H36BrN3O6 and a molecular weight of 650.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID167362507
Molecular FormulaC33H36BrN3O6
Molecular Weight650.57 g/mol
Exact Mass649.18
IUPAC Nametert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(O)ccc2C[C@H]1[C@H](O)CNC(=O)c1ccc2c(c1)CCN(C(=O)c1ccc(Br)cc1)C2
InChIInChI=1S/C33H36BrN3O6/c1-33(2,3)43-32(42)37-19-25-15-27(38)11-8-21(25)16-28(37)29(39)17-35-30(40)23-4-5-24-18-36(13-12-22(24)14-23)31(41)20-6-9-26(34)10-7-20/h4-11,14-15,28-29,38-39H,12-13,16-19H2,1-3H3,(H,35,40)/t28-,29+/m0/s1
InChIKeyQDDVLMHHOMRSIW-URLMMPGGSA-N
XLogP4.81
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.57
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175866562
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362581
3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid
CID 130406729
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362620
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175866531
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
(4-bromo-3-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115771056
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 138454790

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167362507) is tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(O)ccc2C[C@H]1[C@H](O)CNC(=O)c1ccc2c(c1)CCN(C(=O)c1ccc(Br)cc1)C2.
What is the InChIKey of tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QDDVLMHHOMRSIW-URLMMPGGSA-N. The full InChI is InChI=1S/C33H36BrN3O6/c1-33(2,3)43-32(42)37-19-25-15-27(38)11-8-21(25)16-28(37)29(39)17-35-30(40)23-4-5-24-18-36(13-12-22(24)14-23)31(41)20-6-9-26(34)10-7-20/h4-11,14-15,28-29,38-39H,12-13,16-19H2,1-3H3,(H,35,40)/t28-,29+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 650.57 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167362507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).