prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate

C25H32N2O3 — CID 58255706

IUPACprop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1Cc2ccccc2C[C@@H](C)C1
InChIInChI=1S/C25H32N2O3/c1-3-13-30-25(29)26-23(15-20-9-5-4-6-10-20)24(28)18-27-16-19(2)14-21-11-7-8-12-22(21)17-27/h3-12,19,23-24,28H,1,13-18H2,2H3,(H,26,29)/t19-,23+,24-/m1/s1
InChIKeyBGHDAMVDXRRBQV-VEXUSMLFSA-N
MW408.54 g/mol
LogP3.57
Rot. Bonds8

About prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate

prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate (PubChem CID 58255706) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate
PubChem CID58255706
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nameprop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1Cc2ccccc2C[C@@H](C)C1
InChIInChI=1S/C25H32N2O3/c1-3-13-30-25(29)26-23(15-20-9-5-4-6-10-20)24(28)18-27-16-19(2)14-21-11-7-8-12-22(21)17-27/h3-12,19,23-24,28H,1,13-18H2,2H3,(H,26,29)/t19-,23+,24-/m1/s1
InChIKeyBGHDAMVDXRRBQV-VEXUSMLFSA-N
XLogP3.57
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

(2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol
CID 58255718
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
CID 56595425
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
tert-butyl N-[(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 52935091
tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 70047550
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060
tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
CID 56675196
tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
CID 56675197
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
CID 66703878
1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate
CID 12983261

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate (CID 58255706) is prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate is C=CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1Cc2ccccc2C[C@@H](C)C1.
What is the InChIKey of prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate?
The InChIKey is BGHDAMVDXRRBQV-VEXUSMLFSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-13-30-25(29)26-23(15-20-9-5-4-6-10-20)24(28)18-27-16-19(2)14-21-11-7-8-12-22(21)17-27/h3-12,19,23-24,28H,1,13-18H2,2H3,(H,26,29)/t19-,23+,24-/m1/s1.
What are the key properties of prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate?
prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate has a molecular weight of 408.54 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58255706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).