(3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C26H38N4O7 — CID 67330195

IUPAC(3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1)N(CCOC(=O)N(C)C)C(=O)C(C)(C)O2
InChIInChI=1S/C26H38N4O7/c1-16(2)30(18-9-8-10-28(15-18)24(33)34)22(31)19-14-20-21(13-17(19)3)37-26(4,5)23(32)29(20)11-12-36-25(35)27(6)7/h13-14,16,18H,8-12,15H2,1-7H3,(H,33,34)/t18-/m1/s1
InChIKeyZYVSIKYCROXIFE-GOSISDBHSA-N
MW518.61 g/mol
LogP3.19
Rot. Bonds6

About (3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67330195) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is (3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67330195
Molecular FormulaC26H38N4O7
Molecular Weight518.61 g/mol
Exact Mass518.27
IUPAC Name(3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1)N(CCOC(=O)N(C)C)C(=O)C(C)(C)O2
InChIInChI=1S/C26H38N4O7/c1-16(2)30(18-9-8-10-28(15-18)24(33)34)22(31)19-14-20-21(13-17(19)3)37-26(4,5)23(32)29(20)11-12-36-25(35)27(6)7/h13-14,16,18H,8-12,15H2,1-7H3,(H,33,34)/t18-/m1/s1
InChIKeyZYVSIKYCROXIFE-GOSISDBHSA-N
XLogP3.19
TPSA119.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67330195) is (3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is Cc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1)N(CCOC(=O)N(C)C)C(=O)C(C)(C)O2.
What is the InChIKey of (3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is ZYVSIKYCROXIFE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H38N4O7/c1-16(2)30(18-9-8-10-28(15-18)24(33)34)22(31)19-14-20-21(13-17(19)3)37-26(4,5)23(32)29(20)11-12-36-25(35)27(6)7/h13-14,16,18H,8-12,15H2,1-7H3,(H,33,34)/t18-/m1/s1.
What are the key properties of (3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67330195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).