(3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide

C33H38ClN5O4 — CID 171355685

IUPAC(3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide
SMILESCNC(=O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1C(=O)[C@@H](NC(=O)C[C@@H](N)Cc2ccccc2)CCc2ccccc21
InChIInChI=1S/C33H38ClN5O4/c1-36-30(40)20-27(18-23-11-14-25(34)15-12-23)37-32(42)21-39-29-10-6-5-9-24(29)13-16-28(33(39)43)38-31(41)19-26(35)17-22-7-3-2-4-8-22/h2-12,14-15,26-28H,13,16-21,35H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t26-,27+,28-/m0/s1
InChIKeyIGWHYGNFBBSYJJ-IARZGTGTSA-N
MW604.15 g/mol
LogP2.93
Rot. Bonds12

About (3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide

(3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide (PubChem CID 171355685) has the molecular formula C33H38ClN5O4 and a molecular weight of 604.15 g/mol. Its IUPAC name is (3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide
PubChem CID171355685
Molecular FormulaC33H38ClN5O4
Molecular Weight604.15 g/mol
Exact Mass603.26
IUPAC Name(3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide
SMILESCNC(=O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1C(=O)[C@@H](NC(=O)C[C@@H](N)Cc2ccccc2)CCc2ccccc21
InChIInChI=1S/C33H38ClN5O4/c1-36-30(40)20-27(18-23-11-14-25(34)15-12-23)37-32(42)21-39-29-10-6-5-9-24(29)13-16-28(33(39)43)38-31(41)19-26(35)17-22-7-3-2-4-8-22/h2-12,14-15,26-28H,13,16-21,35H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t26-,27+,28-/m0/s1
InChIKeyIGWHYGNFBBSYJJ-IARZGTGTSA-N
XLogP2.93
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.15
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide with MolForge

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Related Compounds

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CID 11571200
N-benzyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-malonamide
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CID 10369805
1,4-Benzodiazepine-2,5-dione antagonist, 4
CID 44176187
N-tert-Butyl-2-{(3R,5R)-3-[3-(3-chloro-phenyl)-ureido]-5-cyclohexyl-8-methyl-2-oxo-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl}-acetamide
CID 9984739
1-{2-[(1S)-(3-dimethylaminopropionyl)amino-2-methylpropyl]-4-methylphenyl}-4-[(2R)-methyl-3-(2-methyl-4-chlorophenyl)propionyl]piperazine
CID 23635109
N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl)piperazin-1-yl)-5-methylphenyl)-3-methylbutyl)-3-(dimethylamino)propanamide
CID 24740655
1-((R)-1-(4-(2-((S)-1-(3-aminopropylamino)-3-methylbutyl)phenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl)pyrrolidin-2-one
CID 44433276
3-amino-N-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-6-fluorophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide
CID 44434562
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 6466542
N-tert-Butyl-2-{(3R,5R)-3-[3-(4-chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl}-acetamide
CID 10346551
3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-ethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide?
The IUPAC name of (3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide (CID 171355685) is (3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide.
What is the SMILES notation for (3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide?
The canonical SMILES for (3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide is CNC(=O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1C(=O)[C@@H](NC(=O)C[C@@H](N)Cc2ccccc2)CCc2ccccc21.
What is the InChIKey of (3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide?
The InChIKey is IGWHYGNFBBSYJJ-IARZGTGTSA-N. The full InChI is InChI=1S/C33H38ClN5O4/c1-36-30(40)20-27(18-23-11-14-25(34)15-12-23)37-32(42)21-39-29-10-6-5-9-24(29)13-16-28(33(39)43)38-31(41)19-26(35)17-22-7-3-2-4-8-22/h2-12,14-15,26-28H,13,16-21,35H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t26-,27+,28-/m0/s1.
What are the key properties of (3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide?
(3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide has a molecular weight of 604.15 g/mol, XLogP of 2.93, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-[(3S)-1-[2-[[(2R)-1-(4-chlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 171355685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).