tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate

C35H46N6O7 — CID 6443658

IUPACtert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate
SMILESCNC(=O)C(C)NC(=O)/C(=C\c1ccccc1)NC(=O)C(NC(=O)/C(=C\c1ccccc1)NC(=O)CNC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H46N6O7/c1-22(29(43)36-8)38-30(44)26(20-24-17-13-10-14-18-24)40-32(46)28(34(2,3)4)41-31(45)25(19-23-15-11-9-12-16-23)39-27(42)21-37-33(47)48-35(5,6)7/h9-20,22,28H,21H2,1-8H3,(H,36,43)(H,37,47)(H,38,44)(H,39,42)(H,40,46)(H,41,45)/b25-19+,26-20+
InChIKeyXRACTWAKUBGPLX-FQHZWJPGSA-N
MW662.79 g/mol
LogP2.61
Rot. Bonds12

About tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 6443658) has the molecular formula C35H46N6O7 and a molecular weight of 662.79 g/mol. Its IUPAC name is tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID6443658
Molecular FormulaC35H46N6O7
Molecular Weight662.79 g/mol
Exact Mass662.34
IUPAC Nametert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate
SMILESCNC(=O)C(C)NC(=O)/C(=C\c1ccccc1)NC(=O)C(NC(=O)/C(=C\c1ccccc1)NC(=O)CNC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H46N6O7/c1-22(29(43)36-8)38-30(44)26(20-24-17-13-10-14-18-24)40-32(46)28(34(2,3)4)41-31(45)25(19-23-15-11-9-12-16-23)39-27(42)21-37-33(47)48-35(5,6)7/h9-20,22,28H,21H2,1-8H3,(H,36,43)(H,37,47)(H,38,44)(H,39,42)(H,40,46)(H,41,45)/b25-19+,26-20+
InChIKeyXRACTWAKUBGPLX-FQHZWJPGSA-N
XLogP2.61
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

CID 9851237
CID 9851237
CID 10555683
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CID 10650335
CID 10650335
CID 44290762
CID 44290762
CID 493557
CID 493557
CID 511073
CID 511073
CID 72713511
CID 72713511
CID 44291515
CID 44291515
CID 481017
CID 481017
CID 493556
CID 493556
CID 511074
CID 511074
CID 44345064
CID 44345064

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate (CID 6443658) is tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate is CNC(=O)C(C)NC(=O)/C(=C\c1ccccc1)NC(=O)C(NC(=O)/C(=C\c1ccccc1)NC(=O)CNC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is XRACTWAKUBGPLX-FQHZWJPGSA-N. The full InChI is InChI=1S/C35H46N6O7/c1-22(29(43)36-8)38-30(44)26(20-24-17-13-10-14-18-24)40-32(46)28(34(2,3)4)41-31(45)25(19-23-15-11-9-12-16-23)39-27(42)21-37-33(47)48-35(5,6)7/h9-20,22,28H,21H2,1-8H3,(H,36,43)(H,37,47)(H,38,44)(H,39,42)(H,40,46)(H,41,45)/b25-19+,26-20+.
What are the key properties of tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 662.79 g/mol, XLogP of 2.61, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(E)-3-[[3,3-dimethyl-1-[[(E)-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 6443658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).