N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane

C44H69N7O6 — CID 142118704

IUPACN-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane
SMILESCC.CCC.CC[C@@H](C(=O)C(=O)NCc1ccc(C)cc1)N(CC)C(=O)C1CCCN1C(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C39H55N7O6.C3H8.C2H6/c1-7-29(32(47)36(50)42-23-26-18-16-25(3)17-19-26)45(8-2)37(51)30-15-12-22-46(30)38(52)33(39(4,5)6)44-35(49)31(27-13-10-9-11-14-27)43-34(48)28-24-40-20-21-41-28;1-3-2;1-2/h16-21,24,27,29-31,33H,7-15,22-23H2,1-6H3,(H,42,50)(H,43,48)(H,44,49);3H2,1-2H3;1-2H3/t29-,30?,31-,33?;;/m0../s1
InChIKeyQYPJQKYLRSOVDX-VFFXMPGLSA-N
MW792.08 g/mol
LogP5.94
Rot. Bonds14

About N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane

N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane (PubChem CID 142118704) has the molecular formula C44H69N7O6 and a molecular weight of 792.08 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane
PubChem CID142118704
Molecular FormulaC44H69N7O6
Molecular Weight792.08 g/mol
Exact Mass791.53
IUPAC NameN-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane
SMILESCC.CCC.CC[C@@H](C(=O)C(=O)NCc1ccc(C)cc1)N(CC)C(=O)C1CCCN1C(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C39H55N7O6.C3H8.C2H6/c1-7-29(32(47)36(50)42-23-26-18-16-25(3)17-19-26)45(8-2)37(51)30-15-12-22-46(30)38(52)33(39(4,5)6)44-35(49)31(27-13-10-9-11-14-27)43-34(48)28-24-40-20-21-41-28;1-3-2;1-2/h16-21,24,27,29-31,33H,7-15,22-23H2,1-6H3,(H,42,50)(H,43,48)(H,44,49);3H2,1-2H3;1-2H3/t29-,30?,31-,33?;;/m0../s1
InChIKeyQYPJQKYLRSOVDX-VFFXMPGLSA-N
XLogP5.94
TPSA170.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.08
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane (CID 142118704) is N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane is CC.CCC.CC[C@@H](C(=O)C(=O)NCc1ccc(C)cc1)N(CC)C(=O)C1CCCN1C(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane?
The InChIKey is QYPJQKYLRSOVDX-VFFXMPGLSA-N. The full InChI is InChI=1S/C39H55N7O6.C3H8.C2H6/c1-7-29(32(47)36(50)42-23-26-18-16-25(3)17-19-26)45(8-2)37(51)30-15-12-22-46(30)38(52)33(39(4,5)6)44-35(49)31(27-13-10-9-11-14-27)43-34(48)28-24-40-20-21-41-28;1-3-2;1-2/h16-21,24,27,29-31,33H,7-15,22-23H2,1-6H3,(H,42,50)(H,43,48)(H,44,49);3H2,1-2H3;1-2H3/t29-,30?,31-,33?;;/m0../s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane?
N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane has a molecular weight of 792.08 g/mol, XLogP of 5.94, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[[1-[2-[ethyl-[(3S)-1-[(4-methylphenyl)methylamino]-1,2-dioxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;ethane;propane is sourced from PubChem (CID 142118704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).