tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate

C21H31N3O3 — CID 135428657

IUPACtert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate
SMILESCC(C)[C@@H]1N=C([C@@H](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2NC1=O
InChIInChI=1S/C21H31N3O3/c1-12(2)16(24-20(26)27-21(5,6)7)18-14-10-8-9-11-15(14)22-19(25)17(23-18)13(3)4/h8-13,16-17H,1-7H3,(H,22,25)(H,24,26)/t16-,17-/m0/s1
InChIKeyZVWZPLMJBQEKEA-IRXDYDNUSA-N
MW373.50 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate

tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate (PubChem CID 135428657) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate
PubChem CID135428657
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nametert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate
SMILESCC(C)[C@@H]1N=C([C@@H](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2NC1=O
InChIInChI=1S/C21H31N3O3/c1-12(2)16(24-20(26)27-21(5,6)7)18-14-10-8-9-11-15(14)22-19(25)17(23-18)13(3)4/h8-13,16-17H,1-7H3,(H,22,25)(H,24,26)/t16-,17-/m0/s1
InChIKeyZVWZPLMJBQEKEA-IRXDYDNUSA-N
XLogP4.00
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135475626
tert-butyl N-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate
CID 131736623
tert-butyl N-[(10R,11Z,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,11,15,17-heptaen-14-yl]carbamate
CID 140680609
tert-butyl N-[(1S)-2-[(3R)-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-1-phenyl-2-sulfanylethyl]carbamate
CID 176990555
tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane
CID 159097505
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 11079921
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate
CID 14208197
tert-butyl N-[(10R,11E,14S)-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,11,15,17-heptaen-14-yl]carbamate
CID 121262952
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen
CID 144568067
(1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 166957872
tert-butyl N-[(1S)-2-methyl-1-[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]propyl]carbamate
CID 102095024

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate (CID 135428657) is tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate is CC(C)[C@@H]1N=C([C@@H](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2NC1=O.
What is the InChIKey of tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate?
The InChIKey is ZVWZPLMJBQEKEA-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-12(2)16(24-20(26)27-21(5,6)7)18-14-10-8-9-11-15(14)22-19(25)17(23-18)13(3)4/h8-13,16-17H,1-7H3,(H,22,25)(H,24,26)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate?
tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate has a molecular weight of 373.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-methyl-1-[(3S)-2-oxo-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-5-yl]propyl]carbamate is sourced from PubChem (CID 135428657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).