tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

C37H45N5O6 — CID 70094932

IUPACtert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N[C@@H](Cc3ccc(OCCN4CCCC4)cc3)C(=O)N(C)Cc3ccccc3)oc(=O)c12
InChIInChI=1S/C37H45N5O6/c1-25-29(40-36(45)48-37(2,3)4)17-18-30-32(25)34(44)47-35(38-30)39-31(33(43)41(5)24-27-11-7-6-8-12-27)23-26-13-15-28(16-14-26)46-22-21-42-19-9-10-20-42/h6-8,11-18,31H,9-10,19-24H2,1-5H3,(H,38,39)(H,40,45)/t31-/m0/s1
InChIKeyVJFSGOGEYXJVTD-HKBQPEDESA-N
MW655.80 g/mol
LogP6.00
Rot. Bonds12

About tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 70094932) has the molecular formula C37H45N5O6 and a molecular weight of 655.80 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
PubChem CID70094932
Molecular FormulaC37H45N5O6
Molecular Weight655.80 g/mol
Exact Mass655.34
IUPAC Nametert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N[C@@H](Cc3ccc(OCCN4CCCC4)cc3)C(=O)N(C)Cc3ccccc3)oc(=O)c12
InChIInChI=1S/C37H45N5O6/c1-25-29(40-36(45)48-37(2,3)4)17-18-30-32(25)34(44)47-35(38-30)39-31(33(43)41(5)24-27-11-7-6-8-12-27)23-26-13-15-28(16-14-26)46-22-21-42-19-9-10-20-42/h6-8,11-18,31H,9-10,19-24H2,1-5H3,(H,38,39)(H,40,45)/t31-/m0/s1
InChIKeyVJFSGOGEYXJVTD-HKBQPEDESA-N
XLogP6.00
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 70094932) is tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N[C@@H](Cc3ccc(OCCN4CCCC4)cc3)C(=O)N(C)Cc3ccccc3)oc(=O)c12.
What is the InChIKey of tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The InChIKey is VJFSGOGEYXJVTD-HKBQPEDESA-N. The full InChI is InChI=1S/C37H45N5O6/c1-25-29(40-36(45)48-37(2,3)4)17-18-30-32(25)34(44)47-35(38-30)39-31(33(43)41(5)24-27-11-7-6-8-12-27)23-26-13-15-28(16-14-26)46-22-21-42-19-9-10-20-42/h6-8,11-18,31H,9-10,19-24H2,1-5H3,(H,38,39)(H,40,45)/t31-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?
tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 655.80 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 70094932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).