tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate

C31H45N5O7S — CID 169172358

IUPACtert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCNCC3)cc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H45N5O7S/c1-30(2,3)42-28(38)33-15-8-18-35(29(39)43-31(4,5)6)22-23-9-7-10-24(21-23)27(37)34-25-11-13-26(14-12-25)44(40,41)36-19-16-32-17-20-36/h7,9-14,21,32H,8,15-20,22H2,1-6H3,(H,33,38)(H,34,37)
InChIKeyBSFPAAARVGUATM-UHFFFAOYSA-N
MW631.80 g/mol
LogP4.18
Rot. Bonds10

About tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 169172358) has the molecular formula C31H45N5O7S and a molecular weight of 631.80 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID169172358
Molecular FormulaC31H45N5O7S
Molecular Weight631.80 g/mol
Exact Mass631.30
IUPAC Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCNCC3)cc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H45N5O7S/c1-30(2,3)42-28(38)33-15-8-18-35(29(39)43-31(4,5)6)22-23-9-7-10-24(21-23)27(37)34-25-11-13-26(14-12-25)44(40,41)36-19-16-32-17-20-36/h7,9-14,21,32H,8,15-20,22H2,1-6H3,(H,33,38)(H,34,37)
InChIKeyBSFPAAARVGUATM-UHFFFAOYSA-N
XLogP4.18
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.80
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide
CID 169172427
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
CID 17175247
tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
CID 169172338
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid
CID 66581864
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(methylsulfanylmethyl)benzamide
CID 9328413
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 55531368
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925182
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925181
tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate
CID 55762447

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 169172358) is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCCCN(Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCNCC3)cc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is BSFPAAARVGUATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O7S/c1-30(2,3)42-28(38)33-15-8-18-35(29(39)43-31(4,5)6)22-23-9-7-10-24(21-23)27(37)34-25-11-13-26(14-12-25)44(40,41)36-19-16-32-17-20-36/h7,9-14,21,32H,8,15-20,22H2,1-6H3,(H,33,38)(H,34,37).
What are the key properties of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 631.80 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[[3-[(4-piperazin-1-ylsulfonylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 169172358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).