tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate

C19H29N5O3 — CID 57073769

IUPACtert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate
SMILESCN(C)CCN(C(=O)OC(C)(C)C)C1=N[C@@H](N)C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H29N5O3/c1-19(2,3)27-18(26)24(12-11-22(4)5)16-13-9-7-8-10-14(13)23(6)17(25)15(20)21-16/h7-10,15H,11-12,20H2,1-6H3/t15-/m1/s1
InChIKeySAQZBSKYJVORPC-OAHLLOKOSA-N
MW375.47 g/mol
LogP1.49
Rot. Bonds3

About tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate

tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 57073769) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate
PubChem CID57073769
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Nametert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate
SMILESCN(C)CCN(C(=O)OC(C)(C)C)C1=N[C@@H](N)C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H29N5O3/c1-19(2,3)27-18(26)24(12-11-22(4)5)16-13-9-7-8-10-14(13)23(6)17(25)15(20)21-16/h7-10,15H,11-12,20H2,1-6H3/t15-/m1/s1
InChIKeySAQZBSKYJVORPC-OAHLLOKOSA-N
XLogP1.49
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate (CID 57073769) is tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate is CN(C)CCN(C(=O)OC(C)(C)C)C1=N[C@@H](N)C(=O)N(C)c2ccccc21.
What is the InChIKey of tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is SAQZBSKYJVORPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-19(2,3)27-18(26)24(12-11-22(4)5)16-13-9-7-8-10-14(13)23(6)17(25)15(20)21-16/h7-10,15H,11-12,20H2,1-6H3/t15-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate?
tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 375.47 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 57073769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).