N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C35H53N7O6 — CID 3007867

IUPACN-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C35H53N7O6/c1-6-11-24(28(43)33(47)38-23-14-15-23)39-32(46)27-21(7-2)16-19-42(27)34(48)29(35(3,4)5)41-31(45)26(22-12-9-8-10-13-22)40-30(44)25-20-36-17-18-37-25/h17-18,20-24,26-27,29H,6-16,19H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t21-,24-,26+,27-,29-/m0/s1
InChIKeyOOIFBPIGXDQMTQ-YAOHRGSISA-N
MW667.85 g/mol
LogP2.45
Rot. Bonds14

About N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 3007867) has the molecular formula C35H53N7O6 and a molecular weight of 667.85 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
PubChem CID3007867
Molecular FormulaC35H53N7O6
Molecular Weight667.85 g/mol
Exact Mass667.41
IUPAC NameN-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C35H53N7O6/c1-6-11-24(28(43)33(47)38-23-14-15-23)39-32(46)27-21(7-2)16-19-42(27)34(48)29(35(3,4)5)41-31(45)26(22-12-9-8-10-13-22)40-30(44)25-20-36-17-18-37-25/h17-18,20-24,26-27,29H,6-16,19H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t21-,24-,26+,27-,29-/m0/s1
InChIKeyOOIFBPIGXDQMTQ-YAOHRGSISA-N
XLogP2.45
TPSA179.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.85
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
The IUPAC name of N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 3007867) is N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
The InChIKey is OOIFBPIGXDQMTQ-YAOHRGSISA-N. The full InChI is InChI=1S/C35H53N7O6/c1-6-11-24(28(43)33(47)38-23-14-15-23)39-32(46)27-21(7-2)16-19-42(27)34(48)29(35(3,4)5)41-31(45)26(22-12-9-8-10-13-22)40-30(44)25-20-36-17-18-37-25/h17-18,20-24,26-27,29H,6-16,19H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t21-,24-,26+,27-,29-/m0/s1.
What are the key properties of N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 667.85 g/mol, XLogP of 2.45, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3007867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).