tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate

C35H47N5O5 — CID 71236149

IUPACtert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate
SMILESCc1ccc(C(=O)Nc2cc(C(=O)NCCCCCCNC(=O)OC(C)(C)C)ccc2N2CCN(c3ccccc3C)CC2)o1
InChIInChI=1S/C35H47N5O5/c1-25-12-8-9-13-29(25)39-20-22-40(23-21-39)30-16-15-27(24-28(30)38-33(42)31-17-14-26(2)44-31)32(41)36-18-10-6-7-11-19-37-34(43)45-35(3,4)5/h8-9,12-17,24H,6-7,10-11,18-23H2,1-5H3,(H,36,41)(H,37,43)(H,38,42)
InChIKeyAJJOHNPXSILAFC-UHFFFAOYSA-N
MW617.79 g/mol
LogP6.29
Rot. Bonds12

About tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate

tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate (PubChem CID 71236149) has the molecular formula C35H47N5O5 and a molecular weight of 617.79 g/mol. Its IUPAC name is tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate
PubChem CID71236149
Molecular FormulaC35H47N5O5
Molecular Weight617.79 g/mol
Exact Mass617.36
IUPAC Nametert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate
SMILESCc1ccc(C(=O)Nc2cc(C(=O)NCCCCCCNC(=O)OC(C)(C)C)ccc2N2CCN(c3ccccc3C)CC2)o1
InChIInChI=1S/C35H47N5O5/c1-25-12-8-9-13-29(25)39-20-22-40(23-21-39)30-16-15-27(24-28(30)38-33(42)31-17-14-26(2)44-31)32(41)36-18-10-6-7-11-19-37-34(43)45-35(3,4)5/h8-9,12-17,24H,6-7,10-11,18-23H2,1-5H3,(H,36,41)(H,37,43)(H,38,42)
InChIKeyAJJOHNPXSILAFC-UHFFFAOYSA-N
XLogP6.29
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 56.29
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-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate
CID 71226617
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-(2-cyclopropylacetyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide
CID 123453577
5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 123310777
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-[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
N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide
CID 130372974
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
5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
CID 71234302
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-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate (CID 71236149) is tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate is Cc1ccc(C(=O)Nc2cc(C(=O)NCCCCCCNC(=O)OC(C)(C)C)ccc2N2CCN(c3ccccc3C)CC2)o1.
What is the InChIKey of tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate?
The InChIKey is AJJOHNPXSILAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O5/c1-25-12-8-9-13-29(25)39-20-22-40(23-21-39)30-16-15-27(24-28(30)38-33(42)31-17-14-26(2)44-31)32(41)36-18-10-6-7-11-19-37-34(43)45-35(3,4)5/h8-9,12-17,24H,6-7,10-11,18-23H2,1-5H3,(H,36,41)(H,37,43)(H,38,42).
What are the key properties of tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate?
tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate has a molecular weight of 617.79 g/mol, XLogP of 6.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate is sourced from PubChem (CID 71236149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).