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

C22H32N4O7S — CID 90082561

IUPACtert-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
SMILESCC(C(=O)N[C@@H]1C(=O)Nc2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O7S/c1-13-18(24-19(28)14(2)25(6)21(30)33-22(3,4)5)20(29)23-15-10-8-9-11-16(15)26(13)17(27)12-34(7,31)32/h8-11,13-14,18H,12H2,1-7H3,(H,23,29)(H,24,28)/t13-,14?,18-/m0/s1
InChIKeyUCWRLEBHLVKDAA-LWINWCPBSA-N
MW496.59 g/mol
LogP1.14
Rot. Bonds5

About 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

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 (PubChem CID 90082561) has the molecular formula C22H32N4O7S and a molecular weight of 496.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90082561
Molecular FormulaC22H32N4O7S
Molecular Weight496.59 g/mol
Exact Mass496.20
IUPAC Nametert-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
SMILESCC(C(=O)N[C@@H]1C(=O)Nc2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O7S/c1-13-18(24-19(28)14(2)25(6)21(30)33-22(3,4)5)20(29)23-15-10-8-9-11-16(15)26(13)17(27)12-34(7,31)32/h8-11,13-14,18H,12H2,1-7H3,(H,23,29)(H,24,28)/t13-,14?,18-/m0/s1
InChIKeyUCWRLEBHLVKDAA-LWINWCPBSA-N
XLogP1.14
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)N[C@@H]1C(=O)Nc2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is UCWRLEBHLVKDAA-LWINWCPBSA-N. The full InChI is InChI=1S/C22H32N4O7S/c1-13-18(24-19(28)14(2)25(6)21(30)33-22(3,4)5)20(29)23-15-10-8-9-11-16(15)26(13)17(27)12-34(7,31)32/h8-11,13-14,18H,12H2,1-7H3,(H,23,29)(H,24,28)/t13-,14?,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.59 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90082561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).