ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide

C27H40N4O5 — CID 143243334

IUPACethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide
SMILESCC.CC1(CC(NC(=O)c2ccc(NC(=O)N3CCCCC3)cc2)C(=O)N[C@H]2COCC2=O)CCC1
InChIInChI=1S/C25H34N4O5.C2H6/c1-25(10-5-11-25)14-19(23(32)28-20-15-34-16-21(20)30)27-22(31)17-6-8-18(9-7-17)26-24(33)29-12-3-2-4-13-29;1-2/h6-9,19-20H,2-5,10-16H2,1H3,(H,26,33)(H,27,31)(H,28,32);1-2H3/t19?,20-;/m0./s1
InChIKeyRLMPILNEBRYVCE-XSAAWUBDSA-N
MW500.64 g/mol
LogP3.49
Rot. Bonds7

About ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide

ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide (PubChem CID 143243334) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Nameethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide
PubChem CID143243334
Molecular FormulaC27H40N4O5
Molecular Weight500.64 g/mol
Exact Mass500.30
IUPAC Nameethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide
SMILESCC.CC1(CC(NC(=O)c2ccc(NC(=O)N3CCCCC3)cc2)C(=O)N[C@H]2COCC2=O)CCC1
InChIInChI=1S/C25H34N4O5.C2H6/c1-25(10-5-11-25)14-19(23(32)28-20-15-34-16-21(20)30)27-22(31)17-6-8-18(9-7-17)26-24(33)29-12-3-2-4-13-29;1-2/h6-9,19-20H,2-5,10-16H2,1H3,(H,26,33)(H,27,31)(H,28,32);1-2H3/t19?,20-;/m0./s1
InChIKeyRLMPILNEBRYVCE-XSAAWUBDSA-N
XLogP3.49
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide with MolForge

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Related Compounds

N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]-4-(propan-2-ylsulfanylamino)benzamide
CID 143243356
3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide
CID 143243417
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-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfonylamino]benzamide
CID 44571214
N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide
CID 119310690
N-[4-(cyclopentylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 51085603
1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122077559
(3S)-3-hydroxy-N-[4-(propan-2-ylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 94165774
(3R)-3-hydroxy-N-[4-(propan-2-ylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 94165775
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]piperidine-1-carboxamide
CID 79155365
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122077567

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide (CID 143243334) is ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide is CC.CC1(CC(NC(=O)c2ccc(NC(=O)N3CCCCC3)cc2)C(=O)N[C@H]2COCC2=O)CCC1.
What is the InChIKey of ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide?
The InChIKey is RLMPILNEBRYVCE-XSAAWUBDSA-N. The full InChI is InChI=1S/C25H34N4O5.C2H6/c1-25(10-5-11-25)14-19(23(32)28-20-15-34-16-21(20)30)27-22(31)17-6-8-18(9-7-17)26-24(33)29-12-3-2-4-13-29;1-2/h6-9,19-20H,2-5,10-16H2,1H3,(H,26,33)(H,27,31)(H,28,32);1-2H3/t19?,20-;/m0./s1.
What are the key properties of ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide?
ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide has a molecular weight of 500.64 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[[3-(1-methylcyclobutyl)-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]propan-2-yl]carbamoyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 143243334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).