N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide

C28H37N3O4S — CID 57100142

IUPACN-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide
SMILESCC(C)(CCc1ccccc1)CC(NC(=O)c1ccsc1)C(=O)NC1C(=O)COC1CN1CCCC1
InChIInChI=1S/C28H37N3O4S/c1-28(2,12-10-20-8-4-3-5-9-20)16-22(29-26(33)21-11-15-36-19-21)27(34)30-25-23(32)18-35-24(25)17-31-13-6-7-14-31/h3-5,8-9,11,15,19,22,24-25H,6-7,10,12-14,16-18H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyRPDLKRJGEUAGJW-UHFFFAOYSA-N
MW511.69 g/mol
LogP3.44
Rot. Bonds11

About N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide

N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide (PubChem CID 57100142) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide
PubChem CID57100142
Molecular FormulaC28H37N3O4S
Molecular Weight511.69 g/mol
Exact Mass511.25
IUPAC NameN-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide
SMILESCC(C)(CCc1ccccc1)CC(NC(=O)c1ccsc1)C(=O)NC1C(=O)COC1CN1CCCC1
InChIInChI=1S/C28H37N3O4S/c1-28(2,12-10-20-8-4-3-5-9-20)16-22(29-26(33)21-11-15-36-19-21)27(34)30-25-23(32)18-35-24(25)17-31-13-6-7-14-31/h3-5,8-9,11,15,19,22,24-25H,6-7,10,12-14,16-18H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyRPDLKRJGEUAGJW-UHFFFAOYSA-N
XLogP3.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide with MolForge

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Related Compounds

4-phenyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 114916656
N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 59791740
N-[1-[(2-ethyl-4-oxooxolan-3-yl)amino]-5-methyl-1-oxohexan-2-yl]benzamide
CID 22935937
3,3-dimethyl-N-[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]pentanamide
CID 91075158
N-(4-phenylbutan-2-yl)thiophene-3-carboxamide
CID 78803823
N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane
CID 162222449
4-(benzylamino)-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[[(3S)-4-oxo-2-propyloxolan-3-yl]amino]propan-2-yl]benzamide
CID 143243476
N-(2-hydroxy-2-methyl-4-phenylbutyl)thiophene-3-carboxamide
CID 52992676
N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide
CID 91339852
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]thiophene-3-carboxamide
CID 163431387
N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide
CID 91597441
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide
CID 90950595

Frequently Asked Questions

What is the IUPAC name of N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide (CID 57100142) is N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide is CC(C)(CCc1ccccc1)CC(NC(=O)c1ccsc1)C(=O)NC1C(=O)COC1CN1CCCC1.
What is the InChIKey of N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide?
The InChIKey is RPDLKRJGEUAGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-28(2,12-10-20-8-4-3-5-9-20)16-22(29-26(33)21-11-15-36-19-21)27(34)30-25-23(32)18-35-24(25)17-31-13-6-7-14-31/h3-5,8-9,11,15,19,22,24-25H,6-7,10,12-14,16-18H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide?
N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide has a molecular weight of 511.69 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-dimethyl-1-oxo-1-[[4-oxo-2-(pyrrolidin-1-ylmethyl)oxolan-3-yl]amino]-6-phenylhexan-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 57100142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).