tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate

C35H42N4O7S — CID 22597506

IUPACtert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESCC1Oc2ccc(CN(Cc3cccc(CN(Cc4ccc([N+](=O)[O-])cc4)C(=O)OC(C)(C)C)c3)C(=O)OC(C)(C)C)cc2NC1=S
InChIInChI=1S/C35H42N4O7S/c1-23-31(47)36-29-18-27(13-16-30(29)44-23)22-38(33(41)46-35(5,6)7)21-26-10-8-9-25(17-26)20-37(32(40)45-34(2,3)4)19-24-11-14-28(15-12-24)39(42)43/h8-18,23H,19-22H2,1-7H3,(H,36,47)
InChIKeyXCIRDLJWDCFVNL-UHFFFAOYSA-N
MW662.81 g/mol
LogP7.99
Rot. Bonds9

About tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate

tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 22597506) has the molecular formula C35H42N4O7S and a molecular weight of 662.81 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate
PubChem CID22597506
Molecular FormulaC35H42N4O7S
Molecular Weight662.81 g/mol
Exact Mass662.28
IUPAC Nametert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESCC1Oc2ccc(CN(Cc3cccc(CN(Cc4ccc([N+](=O)[O-])cc4)C(=O)OC(C)(C)C)c3)C(=O)OC(C)(C)C)cc2NC1=S
InChIInChI=1S/C35H42N4O7S/c1-23-31(47)36-29-18-27(13-16-30(29)44-23)22-38(33(41)46-35(5,6)7)21-26-10-8-9-25(17-26)20-37(32(40)45-34(2,3)4)19-24-11-14-28(15-12-24)39(42)43/h8-18,23H,19-22H2,1-7H3,(H,36,47)
InChIKeyXCIRDLJWDCFVNL-UHFFFAOYSA-N
XLogP7.99
TPSA123.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate (CID 22597506) is tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate is CC1Oc2ccc(CN(Cc3cccc(CN(Cc4ccc([N+](=O)[O-])cc4)C(=O)OC(C)(C)C)c3)C(=O)OC(C)(C)C)cc2NC1=S.
What is the InChIKey of tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is XCIRDLJWDCFVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O7S/c1-23-31(47)36-29-18-27(13-16-30(29)44-23)22-38(33(41)46-35(5,6)7)21-26-10-8-9-25(17-26)20-37(32(40)45-34(2,3)4)19-24-11-14-28(15-12-24)39(42)43/h8-18,23H,19-22H2,1-7H3,(H,36,47).
What are the key properties of tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate?
tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 662.81 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 22597506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).