tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate

C42H58N4O6 — CID 52936926

IUPACtert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(C(C)(C)C)cc1-c1ccc(-c2cc(C(C)(C)C)ccc2NC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H58N4O6/c1-39(2,3)29-17-19-33(45-35(47)21-23-43-37(49)51-41(7,8)9)31(25-29)27-13-15-28(16-14-27)32-26-30(40(4,5)6)18-20-34(32)46-36(48)22-24-44-38(50)52-42(10,11)12/h13-20,25-26H,21-24H2,1-12H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)
InChIKeyYXCGBJUUVKFZPR-UHFFFAOYSA-N
MW714.95 g/mol
LogP9.32
Rot. Bonds10

About tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate (PubChem CID 52936926) has the molecular formula C42H58N4O6 and a molecular weight of 714.95 g/mol. Its IUPAC name is tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate
PubChem CID52936926
Molecular FormulaC42H58N4O6
Molecular Weight714.95 g/mol
Exact Mass714.44
IUPAC Nametert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(C(C)(C)C)cc1-c1ccc(-c2cc(C(C)(C)C)ccc2NC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H58N4O6/c1-39(2,3)29-17-19-33(45-35(47)21-23-43-37(49)51-41(7,8)9)31(25-29)27-13-15-28(16-14-27)32-26-30(40(4,5)6)18-20-34(32)46-36(48)22-24-44-38(50)52-42(10,11)12/h13-20,25-26H,21-24H2,1-12H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)
InChIKeyYXCGBJUUVKFZPR-UHFFFAOYSA-N
XLogP9.32
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 59.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
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tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
CID 108920192
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
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tert-butyl N-[3-(2-chloro-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10667340
tert-butyl N-[3-(2-iodo-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10742938
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108920191
tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921611
tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate
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tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
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tert-butyl N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate (CID 52936926) is tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(C(C)(C)C)cc1-c1ccc(-c2cc(C(C)(C)C)ccc2NC(=O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is YXCGBJUUVKFZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N4O6/c1-39(2,3)29-17-19-33(45-35(47)21-23-43-37(49)51-41(7,8)9)31(25-29)27-13-15-28(16-14-27)32-26-30(40(4,5)6)18-20-34(32)46-36(48)22-24-44-38(50)52-42(10,11)12/h13-20,25-26H,21-24H2,1-12H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48).
What are the key properties of tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 714.95 g/mol, XLogP of 9.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 52936926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).