ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate

C27H33N3O4 — CID 95066047

IUPACethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2cc(C)c(C)cc2N1
InChIInChI=1S/C27H33N3O4/c1-5-34-27(33)16-22-15-26(32)30(24-14-19(3)18(2)13-23(24)29-22)17-25(31)28-20(4)11-12-21-9-7-6-8-10-21/h6-10,13-15,20,29H,5,11-12,16-17H2,1-4H3,(H,28,31)/t20-/m0/s1
InChIKeyQOPRIXRFBGLTOM-FQEVSTJZSA-N
MW463.58 g/mol
LogP4.04
Rot. Bonds9

About ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate

ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 95066047) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID95066047
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2cc(C)c(C)cc2N1
InChIInChI=1S/C27H33N3O4/c1-5-34-27(33)16-22-15-26(32)30(24-14-19(3)18(2)13-23(24)29-22)17-25(31)28-20(4)11-12-21-9-7-6-8-10-21/h6-10,13-15,20,29H,5,11-12,16-17H2,1-4H3,(H,28,31)/t20-/m0/s1
InChIKeyQOPRIXRFBGLTOM-FQEVSTJZSA-N
XLogP4.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060903
methyl 2-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 93065343
ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 93065338
ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066112
ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060872
ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060916
ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060836
ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060949
methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53033443
methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53002966
2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 98265583
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2708425

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate (CID 95066047) is ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate is CCOC(=O)CC1=CC(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2cc(C)c(C)cc2N1.
What is the InChIKey of ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is QOPRIXRFBGLTOM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-5-34-27(33)16-22-15-26(32)30(24-14-19(3)18(2)13-23(24)29-22)17-25(31)28-20(4)11-12-21-9-7-6-8-10-21/h6-10,13-15,20,29H,5,11-12,16-17H2,1-4H3,(H,28,31)/t20-/m0/s1.
What are the key properties of ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 463.58 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7,8-dimethyl-2-oxo-1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 95066047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).