methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate

C34H42N4O6 — CID 22877303

IUPACmethyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3ccccc32)cc1
InChIInChI=1S/C34H42N4O6/c1-34(2,36-20-27(40)22-39)18-31(41)37-29-17-16-25-8-5-7-11-30(25)38(32(29)42)21-23-12-14-24(15-13-23)28-10-6-4-9-26(28)19-35-33(43)44-3/h4-15,27,29,36,39-40H,16-22H2,1-3H3,(H,35,43)(H,37,41)/t27-,29+/m0/s1
InChIKeyVVHILJIVZSJMQM-LMSSTIIKSA-N
MW602.73 g/mol
LogP3.29
Rot. Bonds12

About methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate

methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 22877303) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate
PubChem CID22877303
Molecular FormulaC34H42N4O6
Molecular Weight602.73 g/mol
Exact Mass602.31
IUPAC Namemethyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3ccccc32)cc1
InChIInChI=1S/C34H42N4O6/c1-34(2,36-20-27(40)22-39)18-31(41)37-29-17-16-25-8-5-7-11-30(25)38(32(29)42)21-23-12-14-24(15-13-23)28-10-6-4-9-26(28)19-35-33(43)44-3/h4-15,27,29,36,39-40H,16-22H2,1-3H3,(H,35,43)(H,37,41)/t27-,29+/m0/s1
InChIKeyVVHILJIVZSJMQM-LMSSTIIKSA-N
XLogP3.29
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854784
3-[[(2R)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 18651344
N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide;N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide;N-[[2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 88508342
N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide
CID 22877372
N-[(3R)-1-[[4-[2-(carbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22850171
benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 139643204
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854776
N-[(3R)-1-[[4-[2-[(cyclopropylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70189362
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15293949
3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide
CID 18651432
N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
CID 22854745
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22867917

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate (CID 22877303) is methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate is COC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3ccccc32)cc1.
What is the InChIKey of methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is VVHILJIVZSJMQM-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-34(2,36-20-27(40)22-39)18-31(41)37-29-17-16-25-8-5-7-11-30(25)38(32(29)42)21-23-12-14-24(15-13-23)28-10-6-4-9-26(28)19-35-33(43)44-3/h4-15,27,29,36,39-40H,16-22H2,1-3H3,(H,35,43)(H,37,41)/t27-,29+/m0/s1.
What are the key properties of methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate?
methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 602.73 g/mol, XLogP of 3.29, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22877303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).