N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C41H60N10O8 — CID 87495916

IUPACN-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CNC[C@@H]1NC(=O)[C@H](CCC)NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C41H60N10O8/c1-5-13-28(35(53)40(58)45-24-32(52)49-34(41(59)51(3)4)26-17-11-8-12-18-26)46-36(54)27-21-43-22-30(27)48-37(55)29(14-6-2)47-39(57)33(25-15-9-7-10-16-25)50-38(56)31-23-42-19-20-44-31/h8,11-12,17-20,23,25,27-30,33-35,43,53H,5-7,9-10,13-16,21-22,24H2,1-4H3,(H,45,58)(H,46,54)(H,47,57)(H,48,55)(H,49,52)(H,50,56)/t27-,28?,29+,30+,33+,34+,35?/m1/s1
InChIKeyPFHHNOKAODSNQW-BQENMBKYSA-N
MW820.99 g/mol
LogP-0.15
Rot. Bonds20

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 87495916) has the molecular formula C41H60N10O8 and a molecular weight of 820.99 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
PubChem CID87495916
Molecular FormulaC41H60N10O8
Molecular Weight820.99 g/mol
Exact Mass820.46
IUPAC NameN-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CNC[C@@H]1NC(=O)[C@H](CCC)NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C41H60N10O8/c1-5-13-28(35(53)40(58)45-24-32(52)49-34(41(59)51(3)4)26-17-11-8-12-18-26)46-36(54)27-21-43-22-30(27)48-37(55)29(14-6-2)47-39(57)33(25-15-9-7-10-16-25)50-38(56)31-23-42-19-20-44-31/h8,11-12,17-20,23,25,27-30,33-35,43,53H,5-7,9-10,13-16,21-22,24H2,1-4H3,(H,45,58)(H,46,54)(H,47,57)(H,48,55)(H,49,52)(H,50,56)/t27-,28?,29+,30+,33+,34+,35?/m1/s1
InChIKeyPFHHNOKAODSNQW-BQENMBKYSA-N
XLogP-0.15
TPSA252.95 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.99
LogP ≤ 5-0.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-cyclohexyl-2-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44554697
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 44554867
N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 87496041
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 87494188
tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 87495008
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 70918858
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 87495792
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 87495789
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 44555191
benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59178394
N-[(1S)-1-cyclohexyl-2-[[2-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 143353887
N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 153174939

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 87495916) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCCC(NC(=O)[C@@H]1CNC[C@@H]1NC(=O)[C@H](CCC)NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
The InChIKey is PFHHNOKAODSNQW-BQENMBKYSA-N. The full InChI is InChI=1S/C41H60N10O8/c1-5-13-28(35(53)40(58)45-24-32(52)49-34(41(59)51(3)4)26-17-11-8-12-18-26)46-36(54)27-21-43-22-30(27)48-37(55)29(14-6-2)47-39(57)33(25-15-9-7-10-16-25)50-38(56)31-23-42-19-20-44-31/h8,11-12,17-20,23,25,27-30,33-35,43,53H,5-7,9-10,13-16,21-22,24H2,1-4H3,(H,45,58)(H,46,54)(H,47,57)(H,48,55)(H,49,52)(H,50,56)/t27-,28?,29+,30+,33+,34+,35?/m1/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 820.99 g/mol, XLogP of -0.15, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 87495916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).