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

C26H32N4O5 — CID 118077036

IUPACtert-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
SMILESCc1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C26H32N4O5/c1-16-11-13-18(14-12-16)24(33)30-15-20(23(32)27-19-9-7-8-10-21(19)30)28-22(31)17(2)29(6)25(34)35-26(3,4)5/h7-14,17,20H,15H2,1-6H3,(H,27,32)(H,28,31)/t17-,20-/m0/s1
InChIKeyAYTWRBPRXISTIQ-PXNSSMCTSA-N
MW480.57 g/mol
LogP3.33
Rot. Bonds4

About 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

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 (PubChem CID 118077036) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118077036
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Nametert-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
SMILESCc1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C26H32N4O5/c1-16-11-13-18(14-12-16)24(33)30-15-20(23(32)27-19-9-7-8-10-21(19)30)28-22(31)17(2)29(6)25(34)35-26(3,4)5/h7-14,17,20H,15H2,1-6H3,(H,27,32)(H,28,31)/t17-,20-/m0/s1
InChIKeyAYTWRBPRXISTIQ-PXNSSMCTSA-N
XLogP3.33
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 20896294
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is AYTWRBPRXISTIQ-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-16-11-13-18(14-12-16)24(33)30-15-20(23(32)27-19-9-7-8-10-21(19)30)28-22(31)17(2)29(6)25(34)35-26(3,4)5/h7-14,17,20H,15H2,1-6H3,(H,27,32)(H,28,31)/t17-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 480.57 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118077036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).