N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide

C33H48BrN3O5S — CID 4648108

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOCC)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C33H48BrN3O5S/c1-5-7-17-36(23-29-10-8-18-35(29)22-26-11-13-28(34)14-12-26)31(39)24-37(19-9-20-42-6-2)43(40,41)25-33-16-15-27(21-30(33)38)32(33,3)4/h8,10-14,18,27H,5-7,9,15-17,19-25H2,1-4H3
InChIKeyOUBCSDKTIMBUEP-UHFFFAOYSA-N
MW678.73 g/mol
LogP5.88
Rot. Bonds17

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide (PubChem CID 4648108) has the molecular formula C33H48BrN3O5S and a molecular weight of 678.73 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide
PubChem CID4648108
Molecular FormulaC33H48BrN3O5S
Molecular Weight678.73 g/mol
Exact Mass677.25
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOCC)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C33H48BrN3O5S/c1-5-7-17-36(23-29-10-8-18-35(29)22-26-11-13-28(34)14-12-26)31(39)24-37(19-9-20-42-6-2)43(40,41)25-33-16-15-27(21-30(33)38)32(33,3)4/h8,10-14,18,27H,5-7,9,15-17,19-25H2,1-4H3
InChIKeyOUBCSDKTIMBUEP-UHFFFAOYSA-N
XLogP5.88
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(2-methylpropyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 5037172
N-cyclopropyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5032587
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide
CID 3902586
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide
CID 3638680
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3348912
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
CID 42770192
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide
CID 3967967
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
CID 4043236
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-methoxyacetyl)-pentylamino]acetamide
CID 3953414
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
CID 4530699
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4559951
2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
CID 3899489

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide (CID 4648108) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOCC)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide?
The InChIKey is OUBCSDKTIMBUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48BrN3O5S/c1-5-7-17-36(23-29-10-8-18-35(29)22-26-11-13-28(34)14-12-26)31(39)24-37(19-9-20-42-6-2)43(40,41)25-33-16-15-27(21-30(33)38)32(33,3)4/h8,10-14,18,27H,5-7,9,15-17,19-25H2,1-4H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide has a molecular weight of 678.73 g/mol, XLogP of 5.88, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]acetamide is sourced from PubChem (CID 4648108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).