N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide

C29H37FN4O5 — CID 143855950

IUPACN-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=NCCC(Cc2ccc(F)cc2)c2ccccc21)C(=O)NCC(=O)NC[C@@H](O)CO
InChIInChI=1S/C29H37FN4O5/c1-29(2,3)26(28(39)33-16-24(37)32-15-21(36)17-35)34-27(38)25-23-7-5-4-6-22(23)19(12-13-31-25)14-18-8-10-20(30)11-9-18/h4-11,19,21,26,35-36H,12-17H2,1-3H3,(H,32,37)(H,33,39)(H,34,38)/t19?,21-,26-/m1/s1
InChIKeyFGQCFQBZKJRLBS-ASEMYDALSA-N
MW540.64 g/mol
LogP1.46
Rot. Bonds10

About N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide

N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide (PubChem CID 143855950) has the molecular formula C29H37FN4O5 and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
PubChem CID143855950
Molecular FormulaC29H37FN4O5
Molecular Weight540.64 g/mol
Exact Mass540.27
IUPAC NameN-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=NCCC(Cc2ccc(F)cc2)c2ccccc21)C(=O)NCC(=O)NC[C@@H](O)CO
InChIInChI=1S/C29H37FN4O5/c1-29(2,3)26(28(39)33-16-24(37)32-15-21(36)17-35)34-27(38)25-23-7-5-4-6-22(23)19(12-13-31-25)14-18-8-10-20(30)11-9-18/h4-11,19,21,26,35-36H,12-17H2,1-3H3,(H,32,37)(H,33,39)(H,34,38)/t19?,21-,26-/m1/s1
InChIKeyFGQCFQBZKJRLBS-ASEMYDALSA-N
XLogP1.46
TPSA140.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide (CID 143855950) is N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide is CC(C)(C)[C@H](NC(=O)C1=NCCC(Cc2ccc(F)cc2)c2ccccc21)C(=O)NCC(=O)NC[C@@H](O)CO.
What is the InChIKey of N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
The InChIKey is FGQCFQBZKJRLBS-ASEMYDALSA-N. The full InChI is InChI=1S/C29H37FN4O5/c1-29(2,3)26(28(39)33-16-24(37)32-15-21(36)17-35)34-27(38)25-23-7-5-4-6-22(23)19(12-13-31-25)14-18-8-10-20(30)11-9-18/h4-11,19,21,26,35-36H,12-17H2,1-3H3,(H,32,37)(H,33,39)(H,34,38)/t19?,21-,26-/m1/s1.
What are the key properties of N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 1.46, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide is sourced from PubChem (CID 143855950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).