tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C25H29FN4O5 — CID 118076917

IUPACtert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2NC1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H29FN4O5/c1-15(29(5)24(34)35-25(2,3)4)21(31)28-19-14-30(23(33)16-10-12-17(26)13-11-16)20-9-7-6-8-18(20)27-22(19)32/h6-13,15,19H,14H2,1-5H3,(H,27,32)(H,28,31)/t15-,19-/m0/s1
InChIKeyHLMFQCKQWFCIIY-KXBFYZLASA-N
MW484.53 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 118076917) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID118076917
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Nametert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2NC1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H29FN4O5/c1-15(29(5)24(34)35-25(2,3)4)21(31)28-19-14-30(23(33)16-10-12-17(26)13-11-16)20-9-7-6-8-18(20)27-22(19)32/h6-13,15,19H,14H2,1-5H3,(H,27,32)(H,28,31)/t15-,19-/m0/s1
InChIKeyHLMFQCKQWFCIIY-KXBFYZLASA-N
XLogP3.16
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-(4-methylbenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118077036
tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118076939
[1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 118077086
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
CID 72712125
4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid
CID 118076967
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
CID 21201838
tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118076550
tert-butyl N-methyl-N-[1-[[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90082561
tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 21201916
tert-butyl N-methyl-N-[1-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 123710028
tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 59773526
tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 122531433

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 118076917) is tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2NC1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is HLMFQCKQWFCIIY-KXBFYZLASA-N. The full InChI is InChI=1S/C25H29FN4O5/c1-15(29(5)24(34)35-25(2,3)4)21(31)28-19-14-30(23(33)16-10-12-17(26)13-11-16)20-9-7-6-8-18(20)27-22(19)32/h6-13,15,19H,14H2,1-5H3,(H,27,32)(H,28,31)/t15-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 484.53 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 118076917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).