N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane

C43H65N7O6 — CID 142118644

IUPACN-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane
SMILESCCC.CCN(C(=O)C1CCCN1C(=O)C(NC(=O)C(CC1CCCCC1)NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C40H57N7O6.C3H8/c1-8-47(40(6,7)33(48)36(51)43-26(2)28-18-13-10-14-19-28)37(52)31-20-15-23-46(31)38(53)32(39(3,4)5)45-34(49)29(24-27-16-11-9-12-17-27)44-35(50)30-25-41-21-22-42-30;1-3-2/h10,13-14,18-19,21-22,25-27,29,31-32H,8-9,11-12,15-17,20,23-24H2,1-7H3,(H,43,51)(H,44,50)(H,45,49);3H2,1-2H3/t26-,29?,31?,32?;/m0./s1
InChIKeyRADFVESTSNAAQH-UHNYTNKJSA-N
MW776.04 g/mol
LogP5.56
Rot. Bonds14

About N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane

N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane (PubChem CID 142118644) has the molecular formula C43H65N7O6 and a molecular weight of 776.04 g/mol. Its IUPAC name is N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane.

Molecular Properties

Compound NameN-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane
PubChem CID142118644
Molecular FormulaC43H65N7O6
Molecular Weight776.04 g/mol
Exact Mass775.50
IUPAC NameN-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane
SMILESCCC.CCN(C(=O)C1CCCN1C(=O)C(NC(=O)C(CC1CCCCC1)NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C40H57N7O6.C3H8/c1-8-47(40(6,7)33(48)36(51)43-26(2)28-18-13-10-14-19-28)37(52)31-20-15-23-46(31)38(53)32(39(3,4)5)45-34(49)29(24-27-16-11-9-12-17-27)44-35(50)30-25-41-21-22-42-30;1-3-2/h10,13-14,18-19,21-22,25-27,29,31-32H,8-9,11-12,15-17,20,23-24H2,1-7H3,(H,43,51)(H,44,50)(H,45,49);3H2,1-2H3/t26-,29?,31?,32?;/m0./s1
InChIKeyRADFVESTSNAAQH-UHNYTNKJSA-N
XLogP5.56
TPSA170.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.04
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane?
The IUPAC name of N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane (CID 142118644) is N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane.
What is the SMILES notation for N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane?
The canonical SMILES for N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane is CCC.CCN(C(=O)C1CCCN1C(=O)C(NC(=O)C(CC1CCCCC1)NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C(=O)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane?
The InChIKey is RADFVESTSNAAQH-UHNYTNKJSA-N. The full InChI is InChI=1S/C40H57N7O6.C3H8/c1-8-47(40(6,7)33(48)36(51)43-26(2)28-18-13-10-14-19-28)37(52)31-20-15-23-46(31)38(53)32(39(3,4)5)45-34(49)29(24-27-16-11-9-12-17-27)44-35(50)30-25-41-21-22-42-30;1-3-2/h10,13-14,18-19,21-22,25-27,29,31-32H,8-9,11-12,15-17,20,23-24H2,1-7H3,(H,43,51)(H,44,50)(H,45,49);3H2,1-2H3/t26-,29?,31?,32?;/m0./s1.
What are the key properties of N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane?
N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane has a molecular weight of 776.04 g/mol, XLogP of 5.56, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclohexyl-1-[[1-[2-[ethyl-[2-methyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide;propane is sourced from PubChem (CID 142118644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).