(2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide

C28H25F6N3O3 — CID 20578877

IUPAC(2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC[C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H25F6N3O3/c1-15-20-7-3-4-8-21(20)22-9-5-6-10-23(22)37(26(15)40)36-25(39)16(2)35-14-24(38)17-11-18(27(29,30)31)13-19(12-17)28(32,33)34/h3-13,15-16,24,35,38H,14H2,1-2H3,(H,36,39)/t15?,16-,24-/m0/s1
InChIKeyLXZLJNBVKQOPBW-IAOGWNOASA-N
MW565.51 g/mol
LogP5.58
Rot. Bonds6

About (2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide

(2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (PubChem CID 20578877) has the molecular formula C28H25F6N3O3 and a molecular weight of 565.51 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
PubChem CID20578877
Molecular FormulaC28H25F6N3O3
Molecular Weight565.51 g/mol
Exact Mass565.18
IUPAC Name(2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC[C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H25F6N3O3/c1-15-20-7-3-4-8-21(20)22-9-5-6-10-23(22)37(26(15)40)36-25(39)16(2)35-14-24(38)17-11-18(27(29,30)31)13-19(12-17)28(32,33)34/h3-13,15-16,24,35,38H,14H2,1-2H3,(H,36,39)/t15?,16-,24-/m0/s1
InChIKeyLXZLJNBVKQOPBW-IAOGWNOASA-N
XLogP5.58
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 20578884
(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
CID 22984316
3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
CID 22984379
2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide
CID 20589535
(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 22984374
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 69269410
N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide
CID 22984365
(2S)-2-amino-N-(9-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 11580685
(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide
CID 20589648
N-[(2S)-1-[[(7S)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 54233901
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 22984444
N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
CID 22975069

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (CID 20578877) is (2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is CC1C(=O)N(NC(=O)[C@H](C)NC[C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The InChIKey is LXZLJNBVKQOPBW-IAOGWNOASA-N. The full InChI is InChI=1S/C28H25F6N3O3/c1-15-20-7-3-4-8-21(20)22-9-5-6-10-23(22)37(26(15)40)36-25(39)16(2)35-14-24(38)17-11-18(27(29,30)31)13-19(12-17)28(32,33)34/h3-13,15-16,24,35,38H,14H2,1-2H3,(H,36,39)/t15?,16-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
(2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide has a molecular weight of 565.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is sourced from PubChem (CID 20578877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).