tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate

C33H43N5O5 — CID 71226617

IUPACtert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate
SMILESCCc1ccc(C(=O)Nc2cc(C(=O)NCCCNC(=O)OC(C)(C)C)ccc2N2CCN(c3ccccc3C)CC2)o1
InChIInChI=1S/C33H43N5O5/c1-6-25-13-15-29(42-25)31(40)36-26-22-24(30(39)34-16-9-17-35-32(41)43-33(3,4)5)12-14-28(26)38-20-18-37(19-21-38)27-11-8-7-10-23(27)2/h7-8,10-15,22H,6,9,16-21H2,1-5H3,(H,34,39)(H,35,41)(H,36,40)
InChIKeyPSDLBBJZCBUDJU-UHFFFAOYSA-N
MW589.74 g/mol
LogP5.37
Rot. Bonds10

About tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate

tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate (PubChem CID 71226617) has the molecular formula C33H43N5O5 and a molecular weight of 589.74 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate
PubChem CID71226617
Molecular FormulaC33H43N5O5
Molecular Weight589.74 g/mol
Exact Mass589.33
IUPAC Nametert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate
SMILESCCc1ccc(C(=O)Nc2cc(C(=O)NCCCNC(=O)OC(C)(C)C)ccc2N2CCN(c3ccccc3C)CC2)o1
InChIInChI=1S/C33H43N5O5/c1-6-25-13-15-29(42-25)31(40)36-26-22-24(30(39)34-16-9-17-35-32(41)43-33(3,4)5)12-14-28(26)38-20-18-37(19-21-38)27-11-8-7-10-23(27)2/h7-8,10-15,22H,6,9,16-21H2,1-5H3,(H,34,39)(H,35,41)(H,36,40)
InChIKeyPSDLBBJZCBUDJU-UHFFFAOYSA-N
XLogP5.37
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate
CID 71236149
5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 123310777
5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
CID 71234024
N-[5-(butylcarbamoyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 130372949
N-[5-[3-(cyclohexylmethylcarbamoylamino)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 71234414
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide
CID 71488103
N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide
CID 130372728
N-[5-[3-(2-hydroxy-3-methyl-4,5-dioxoimidazolidin-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 126498858
2-methyl-N-[5-[3-(3-methyl-2-oxoimidazolidin-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 71234558
N-[5-(2-cyclopropylacetyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide
CID 123453577
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
3-[(2-fluorobenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 130372829

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate (CID 71226617) is tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate is CCc1ccc(C(=O)Nc2cc(C(=O)NCCCNC(=O)OC(C)(C)C)ccc2N2CCN(c3ccccc3C)CC2)o1.
What is the InChIKey of tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate?
The InChIKey is PSDLBBJZCBUDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O5/c1-6-25-13-15-29(42-25)31(40)36-26-22-24(30(39)34-16-9-17-35-32(41)43-33(3,4)5)12-14-28(26)38-20-18-37(19-21-38)27-11-8-7-10-23(27)2/h7-8,10-15,22H,6,9,16-21H2,1-5H3,(H,34,39)(H,35,41)(H,36,40).
What are the key properties of tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate has a molecular weight of 589.74 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate is sourced from PubChem (CID 71226617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).