tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

C32H40N6O10 — CID 11600003

IUPACtert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)NC(Cc1cccc2ccccc12)C(=O)NNC(=O)c1ccc([N+](=O)[O-])o1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H40N6O10/c1-31(2,3)47-29(42)33-16-17-37(30(43)48-32(4,5)6)19-25(39)34-23(18-21-12-9-11-20-10-7-8-13-22(20)21)27(40)35-36-28(41)24-14-15-26(46-24)38(44)45/h7-15,23H,16-19H2,1-6H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)
InChIKeyWBCAVDDKDGCXSK-UHFFFAOYSA-N
MW668.70 g/mol
LogP3.59
Rot. Bonds11

About tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 11600003) has the molecular formula C32H40N6O10 and a molecular weight of 668.70 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID11600003
Molecular FormulaC32H40N6O10
Molecular Weight668.70 g/mol
Exact Mass668.28
IUPAC Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)NC(Cc1cccc2ccccc12)C(=O)NNC(=O)c1ccc([N+](=O)[O-])o1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H40N6O10/c1-31(2,3)47-29(42)33-16-17-37(30(43)48-32(4,5)6)19-25(39)34-23(18-21-12-9-11-20-10-7-8-13-22(20)21)27(40)35-36-28(41)24-14-15-26(46-24)38(44)45/h7-15,23H,16-19H2,1-6H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)
InChIKeyWBCAVDDKDGCXSK-UHFFFAOYSA-N
XLogP3.59
TPSA211.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.70
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (CID 11600003) is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCCN(CC(=O)NC(Cc1cccc2ccccc12)C(=O)NNC(=O)c1ccc([N+](=O)[O-])o1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is WBCAVDDKDGCXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O10/c1-31(2,3)47-29(42)33-16-17-37(30(43)48-32(4,5)6)19-25(39)34-23(18-21-12-9-11-20-10-7-8-13-22(20)21)27(40)35-36-28(41)24-14-15-26(46-24)38(44)45/h7-15,23H,16-19H2,1-6H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41).
What are the key properties of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 668.70 g/mol, XLogP of 3.59, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[[3-naphthalen-1-yl-1-[2-(5-nitrofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 11600003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).