tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

C30H39N5O5 — CID 15955090

IUPACtert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)N(CCC1CCCCC1)c1nc2ccc(NC(=O)OC(C)(C)C)c(C)c2c(=O)o1)c1ccccn1
InChIInChI=1S/C30H39N5O5/c1-6-34(24-14-10-11-18-31-24)29(38)35(19-17-21-12-8-7-9-13-21)27-32-23-16-15-22(20(2)25(23)26(36)39-27)33-28(37)40-30(3,4)5/h10-11,14-16,18,21H,6-9,12-13,17,19H2,1-5H3,(H,33,37)
InChIKeyZSWQACTVWFRKGO-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.66
Rot. Bonds7

About tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955090) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
PubChem CID15955090
Molecular FormulaC30H39N5O5
Molecular Weight549.67 g/mol
Exact Mass549.30
IUPAC Nametert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)N(CCC1CCCCC1)c1nc2ccc(NC(=O)OC(C)(C)C)c(C)c2c(=O)o1)c1ccccn1
InChIInChI=1S/C30H39N5O5/c1-6-34(24-14-10-11-18-31-24)29(38)35(19-17-21-12-8-7-9-13-21)27-32-23-16-15-22(20(2)25(23)26(36)39-27)33-28(37)40-30(3,4)5/h10-11,14-16,18,21H,6-9,12-13,17,19H2,1-5H3,(H,33,37)
InChIKeyZSWQACTVWFRKGO-UHFFFAOYSA-N
XLogP6.66
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 15955090) is tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is CCN(C(=O)N(CCC1CCCCC1)c1nc2ccc(NC(=O)OC(C)(C)C)c(C)c2c(=O)o1)c1ccccn1.
What is the InChIKey of tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The InChIKey is ZSWQACTVWFRKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-6-34(24-14-10-11-18-31-24)29(38)35(19-17-21-12-8-7-9-13-21)27-32-23-16-15-22(20(2)25(23)26(36)39-27)33-28(37)40-30(3,4)5/h10-11,14-16,18,21H,6-9,12-13,17,19H2,1-5H3,(H,33,37).
What are the key properties of tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 549.67 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-cyclohexylethyl-[ethyl(pyridin-2-yl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).