tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate

C27H36N4O4 — CID 155469202

IUPACtert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate
SMILESCCC(=O)Nc1ccc(CCCC(=O)Nc2ccc(C3CC3NNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H36N4O4/c1-5-24(32)28-20-13-9-18(10-14-20)7-6-8-25(33)29-21-15-11-19(12-16-21)22-17-23(22)30-31-26(34)35-27(2,3)4/h9-16,22-23,30H,5-8,17H2,1-4H3,(H,28,32)(H,29,33)(H,31,34)
InChIKeyQKOBUSHAWFJDID-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.88
Rot. Bonds10

About tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate

tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate (PubChem CID 155469202) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate
PubChem CID155469202
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Nametert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate
SMILESCCC(=O)Nc1ccc(CCCC(=O)Nc2ccc(C3CC3NNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H36N4O4/c1-5-24(32)28-20-13-9-18(10-14-20)7-6-8-25(33)29-21-15-11-19(12-16-21)22-17-23(22)30-31-26(34)35-27(2,3)4/h9-16,22-23,30H,5-8,17H2,1-4H3,(H,28,32)(H,29,33)(H,31,34)
InChIKeyQKOBUSHAWFJDID-UHFFFAOYSA-N
XLogP4.88
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate with MolForge

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Related Compounds

methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate
CID 118362847
8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid
CID 67457237
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate
CID 118355522
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
CID 58664815
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate
CID 71250599
tert-butyl N-[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]ethyl]carbamate
CID 146853096
tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate
CID 134350510
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate (CID 155469202) is tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate is CCC(=O)Nc1ccc(CCCC(=O)Nc2ccc(C3CC3NNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate?
The InChIKey is QKOBUSHAWFJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-5-24(32)28-20-13-9-18(10-14-20)7-6-8-25(33)29-21-15-11-19(12-16-21)22-17-23(22)30-31-26(34)35-27(2,3)4/h9-16,22-23,30H,5-8,17H2,1-4H3,(H,28,32)(H,29,33)(H,31,34).
What are the key properties of tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate?
tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate has a molecular weight of 480.61 g/mol, XLogP of 4.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate is sourced from PubChem (CID 155469202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).