(3S)-3-amino-4-(4-chlorophenyl)-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]butanamide

C33H37Cl2N5O4 — CID 171351115

IUPAC(3S)-3-amino-4-(4-chlorophenyl)-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]butanamide
SMILESCNC(=O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1C(=O)[C@@H](NC(=O)C[C@@H](N)Cc2ccc(Cl)cc2)CCc2ccccc21
InChIInChI=1S/C33H37Cl2N5O4/c1-37-30(41)19-27(17-22-8-13-25(35)14-9-22)38-32(43)20-40-29-5-3-2-4-23(29)10-15-28(33(40)44)39-31(42)18-26(36)16-21-6-11-24(34)12-7-21/h2-9,11-14,26-28H,10,15-20,36H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t26-,27+,28-/m0/s1
InChIKeyCEBDDVOGAGRQSS-IARZGTGTSA-N
MW638.60 g/mol
LogP3.58
Rot. Bonds12

About (3S)-3-amino-4-(4-chlorophenyl)-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]butanamide

(3S)-3-amino-4-(4-chlorophenyl)-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]butanamide (PubChem CID 171351115) has the molecular formula C33H37Cl2N5O4 and a molecular weight of 638.60 g/mol. Its IUPAC name is (3S)-3-amino-4-(4-chlorophenyl)-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]butanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-(4-chlorophenyl)-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]butanamide
PubChem CID171351115
Molecular FormulaC33H37Cl2N5O4
Molecular Weight638.60 g/mol
Exact Mass637.22
IUPAC Name(3S)-3-amino-4-(4-chlorophenyl)-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]butanamide
SMILESCNC(=O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1C(=O)[C@@H](NC(=O)C[C@@H](N)Cc2ccc(Cl)cc2)CCc2ccccc21
InChIInChI=1S/C33H37Cl2N5O4/c1-37-30(41)19-27(17-22-8-13-25(35)14-9-22)38-32(43)20-40-29-5-3-2-4-23(29)10-15-28(33(40)44)39-31(42)18-26(36)16-21-6-11-24(34)12-7-21/h2-9,11-14,26-28H,10,15-20,36H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t26-,27+,28-/m0/s1
InChIKeyCEBDDVOGAGRQSS-IARZGTGTSA-N
XLogP3.58
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.60
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-(4-chlorophenyl)-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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(4-chlorophenyl)-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]butanamide?
The IUPAC name of (3S)-3-amino-4-(4-chlorophenyl)-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]butanamide (CID 171351115) is (3S)-3-amino-4-(4-chlorophenyl)-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]butanamide.
What is the SMILES notation for (3S)-3-amino-4-(4-chlorophenyl)-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]butanamide?
The canonical SMILES for (3S)-3-amino-4-(4-chlorophenyl)-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]butanamide is CNC(=O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1C(=O)[C@@H](NC(=O)C[C@@H](N)Cc2ccc(Cl)cc2)CCc2ccccc21.
What is the InChIKey of (3S)-3-amino-4-(4-chlorophenyl)-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]butanamide?
The InChIKey is CEBDDVOGAGRQSS-IARZGTGTSA-N. The full InChI is InChI=1S/C33H37Cl2N5O4/c1-37-30(41)19-27(17-22-8-13-25(35)14-9-22)38-32(43)20-40-29-5-3-2-4-23(29)10-15-28(33(40)44)39-31(42)18-26(36)16-21-6-11-24(34)12-7-21/h2-9,11-14,26-28H,10,15-20,36H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t26-,27+,28-/m0/s1.
What are the key properties of (3S)-3-amino-4-(4-chlorophenyl)-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]butanamide?
(3S)-3-amino-4-(4-chlorophenyl)-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]butanamide has a molecular weight of 638.60 g/mol, XLogP of 3.58, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(4-chlorophenyl)-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]butanamide is sourced from PubChem (CID 171351115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).