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

C33H49N7O6 — CID 3007875

IUPACN-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C33H49N7O6/c1-5-10-22(26(41)31(45)36-21-14-15-21)37-29(43)24-13-9-18-40(24)32(46)27(33(2,3)4)39-30(44)25(20-11-7-6-8-12-20)38-28(42)23-19-34-16-17-35-23/h16-17,19-22,24-25,27H,5-15,18H2,1-4H3,(H,36,45)(H,37,43)(H,38,42)(H,39,44)/t22-,24-,25+,27-/m0/s1
InChIKeyTUYVLHMUEJTDNN-UQBYDPJISA-N
MW639.80 g/mol
LogP1.81
Rot. Bonds13

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

N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 3007875) has the molecular formula C33H49N7O6 and a molecular weight of 639.80 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-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)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
PubChem CID3007875
Molecular FormulaC33H49N7O6
Molecular Weight639.80 g/mol
Exact Mass639.37
IUPAC NameN-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C33H49N7O6/c1-5-10-22(26(41)31(45)36-21-14-15-21)37-29(43)24-13-9-18-40(24)32(46)27(33(2,3)4)39-30(44)25(20-11-7-6-8-12-20)38-28(42)23-19-34-16-17-35-23/h16-17,19-22,24-25,27H,5-15,18H2,1-4H3,(H,36,45)(H,37,43)(H,38,42)(H,39,44)/t22-,24-,25+,27-/m0/s1
InChIKeyTUYVLHMUEJTDNN-UQBYDPJISA-N
XLogP1.81
TPSA179.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.80
LogP ≤ 51.81
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)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-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)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-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)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 3007875) is N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-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)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-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)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1CCCN1C(=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)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
The InChIKey is TUYVLHMUEJTDNN-UQBYDPJISA-N. The full InChI is InChI=1S/C33H49N7O6/c1-5-10-22(26(41)31(45)36-21-14-15-21)37-29(43)24-13-9-18-40(24)32(46)27(33(2,3)4)39-30(44)25(20-11-7-6-8-12-20)38-28(42)23-19-34-16-17-35-23/h16-17,19-22,24-25,27H,5-15,18H2,1-4H3,(H,36,45)(H,37,43)(H,38,42)(H,39,44)/t22-,24-,25+,27-/m0/s1.
What are the key properties of N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 639.80 g/mol, XLogP of 1.81, 13 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)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3007875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).