(2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

C27H28F8N4O5 — CID 87691847

IUPAC(2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESC[C@@](O)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1CN(CCOCc2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C27H28F8N4O5/c1-24(43,22(41)36-15-25(28,29)27(33,34)35)23(42)37-18-13-38(11-12-44-14-17-7-3-2-4-8-17)19-9-5-6-10-20(19)39(21(18)40)16-26(30,31)32/h2-10,18,43H,11-16H2,1H3,(H,36,41)(H,37,42)/t18-,24+/m0/s1
InChIKeyHWKUBQXBKMSLJR-MHECFPHRSA-N
MW640.53 g/mol
LogP3.17
Rot. Bonds11

About (2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

(2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 87691847) has the molecular formula C27H28F8N4O5 and a molecular weight of 640.53 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID87691847
Molecular FormulaC27H28F8N4O5
Molecular Weight640.53 g/mol
Exact Mass640.19
IUPAC Name(2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESC[C@@](O)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1CN(CCOCc2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C27H28F8N4O5/c1-24(43,22(41)36-15-25(28,29)27(33,34)35)23(42)37-18-13-38(11-12-44-14-17-7-3-2-4-8-17)19-9-5-6-10-20(19)39(21(18)40)16-26(30,31)32/h2-10,18,43H,11-16H2,1H3,(H,36,41)(H,37,42)/t18-,24+/m0/s1
InChIKeyHWKUBQXBKMSLJR-MHECFPHRSA-N
XLogP3.17
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.53
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-methyl-N-[2-oxo-5-(2-phenylmethoxyethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 74412495
(2R)-2-fluoro-2-methyl-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide
CID 58972516
2-ethoxy-N-[(7S)-6-oxo-5-(2-phenylmethoxyethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 58972527
3-(hydroxymethyl)-1-(2-phenylmethoxyethyl)azetidin-2-one
CID 135122861
N-[(3S)-5-acetyl-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 87667426
N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
CID 88952973
(2R)-2-fluoro-2-methyl-3-oxo-3-[[(Z)-[6-oxo-5-(2-phenylmethoxyethyl)benzo[d][1]benzazepin-7-ylidene]methyl]amino]propanoic acid
CID 143546223
2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 86596838
1-[(1S,2R)-2-methylcyclopropyl]-3-(2-phenylmethoxyethyl)urea
CID 96831919
N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutanamide
CID 95981025
[(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 11270670
cyclopropylmethyl [(3S)-1-methyl-2-oxo-3-[[(2S)-2-(2,2,3,3,3-pentafluoropropylcarbamoyloxy)propanoyl]amino]-3,4-dihydro-1,5-benzodiazepin-5-yl] carbonate
CID 118305921

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of (2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 87691847) is (2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for (2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for (2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is C[C@@](O)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1CN(CCOCc2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O.
What is the InChIKey of (2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is HWKUBQXBKMSLJR-MHECFPHRSA-N. The full InChI is InChI=1S/C27H28F8N4O5/c1-24(43,22(41)36-15-25(28,29)27(33,34)35)23(42)37-18-13-38(11-12-44-14-17-7-3-2-4-8-17)19-9-5-6-10-20(19)39(21(18)40)16-26(30,31)32/h2-10,18,43H,11-16H2,1H3,(H,36,41)(H,37,42)/t18-,24+/m0/s1.
What are the key properties of (2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
(2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 640.53 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-methyl-N-[(3S)-4-oxo-1-(2-phenylmethoxyethyl)-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 87691847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).