N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

C35H51N7O6 — CID 70342031

IUPACN-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESC=C(CC)NC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)[C@H](CC(C)(C)C)NC(=O)c1cnccn1)=C1CCCCC1
InChIInChI=1S/C35H51N7O6/c1-7-13-24(29(43)33(47)38-22(3)8-2)39-32(46)27-16-12-19-42(27)34(48)28(23-14-10-9-11-15-23)41-30(44)25(20-35(4,5)6)40-31(45)26-21-36-17-18-37-26/h17-18,21,24-25,27H,3,7-16,19-20H2,1-2,4-6H3,(H,38,47)(H,39,46)(H,40,45)(H,41,44)/t24?,25-,27-/m0/s1
InChIKeyUDEUCWVQOLMMIP-XICMLOBYSA-N
MW665.84 g/mol
LogP3.23
Rot. Bonds14

About N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 70342031) has the molecular formula C35H51N7O6 and a molecular weight of 665.84 g/mol. Its IUPAC name is N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
PubChem CID70342031
Molecular FormulaC35H51N7O6
Molecular Weight665.84 g/mol
Exact Mass665.39
IUPAC NameN-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESC=C(CC)NC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)[C@H](CC(C)(C)C)NC(=O)c1cnccn1)=C1CCCCC1
InChIInChI=1S/C35H51N7O6/c1-7-13-24(29(43)33(47)38-22(3)8-2)39-32(46)27-16-12-19-42(27)34(48)28(23-14-10-9-11-15-23)41-30(44)25(20-35(4,5)6)40-31(45)26-21-36-17-18-37-26/h17-18,21,24-25,27H,3,7-16,19-20H2,1-2,4-6H3,(H,38,47)(H,39,46)(H,40,45)(H,41,44)/t24?,25-,27-/m0/s1
InChIKeyUDEUCWVQOLMMIP-XICMLOBYSA-N
XLogP3.23
TPSA179.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.84
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 142953192
N-[2-[[2-[2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 143064089
N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 70339946
butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 143361107
(3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide
CID 59024880
(3aS,6S)-5-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-6-carboxamide
CID 90144563
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 89057843
N-[1-cyclohexyl-2-[[1-[(2R,4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane
CID 143031619
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
CID 11331646
N-[(1R)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 24772821
CID 174991169
CID 174991169
(3aS,6aR)-N-[1-(cyclobutylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 66694181

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 70342031) is N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is C=C(CC)NC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)[C@H](CC(C)(C)C)NC(=O)c1cnccn1)=C1CCCCC1.
What is the InChIKey of N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The InChIKey is UDEUCWVQOLMMIP-XICMLOBYSA-N. The full InChI is InChI=1S/C35H51N7O6/c1-7-13-24(29(43)33(47)38-22(3)8-2)39-32(46)27-16-12-19-42(27)34(48)28(23-14-10-9-11-15-23)41-30(44)25(20-35(4,5)6)40-31(45)26-21-36-17-18-37-26/h17-18,21,24-25,27H,3,7-16,19-20H2,1-2,4-6H3,(H,38,47)(H,39,46)(H,40,45)(H,41,44)/t24?,25-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide has a molecular weight of 665.84 g/mol, XLogP of 3.23, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[2-[(2S)-2-[[1-(but-1-en-2-ylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexylidene-2-oxoethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 70342031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).