6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane

C34H51N3O9 — CID 158638478

IUPAC6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane
SMILESC.COC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CC1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C33H47N3O9.CH4/c1-19(2)28(35-31(41)29(20(3)4)34-26(37)12-8-9-13-27(38)39)30(40)24-16-23(17-25(24)32(42)44-5)45-33(43)36-15-14-21-10-6-7-11-22(21)18-36;/h6-7,10-11,19-20,23-25,28-29H,8-9,12-18H2,1-5H3,(H,34,37)(H,35,41)(H,38,39);1H4/t23-,24?,25+,28-,29-;/m0./s1
InChIKeyIABKPJKAQOICNJ-WHIMDIRXSA-N
MW645.79 g/mol
LogP3.88
Rot. Bonds14

About 6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane

6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane (PubChem CID 158638478) has the molecular formula C34H51N3O9 and a molecular weight of 645.79 g/mol. Its IUPAC name is 6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane.

Molecular Properties

Compound Name6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane
PubChem CID158638478
Molecular FormulaC34H51N3O9
Molecular Weight645.79 g/mol
Exact Mass645.36
IUPAC Name6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane
SMILESC.COC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CC1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C33H47N3O9.CH4/c1-19(2)28(35-31(41)29(20(3)4)34-26(37)12-8-9-13-27(38)39)30(40)24-16-23(17-25(24)32(42)44-5)45-33(43)36-15-14-21-10-6-7-11-22(21)18-36;/h6-7,10-11,19-20,23-25,28-29H,8-9,12-18H2,1-5H3,(H,34,37)(H,35,41)(H,38,39);1H4/t23-,24?,25+,28-,29-;/m0./s1
InChIKeyIABKPJKAQOICNJ-WHIMDIRXSA-N
XLogP3.88
TPSA168.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.79
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane with MolForge

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Related Compounds

[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66680151
(2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 59356494
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 119360066
[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(tetrazol-1-yl)pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 3010524
[(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane
CID 160532891
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670
[1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium
CID 163717982
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
[(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58821571
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxo-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)pentanamide
CID 110280517
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane?
The IUPAC name of 6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane (CID 158638478) is 6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane.
What is the SMILES notation for 6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane?
The canonical SMILES for 6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane is C.COC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CC1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)O)C(C)C)C(C)C.
What is the InChIKey of 6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane?
The InChIKey is IABKPJKAQOICNJ-WHIMDIRXSA-N. The full InChI is InChI=1S/C33H47N3O9.CH4/c1-19(2)28(35-31(41)29(20(3)4)34-26(37)12-8-9-13-27(38)39)30(40)24-16-23(17-25(24)32(42)44-5)45-33(43)36-15-14-21-10-6-7-11-22(21)18-36;/h6-7,10-11,19-20,23-25,28-29H,8-9,12-18H2,1-5H3,(H,34,37)(H,35,41)(H,38,39);1H4/t23-,24?,25+,28-,29-;/m0./s1.
What are the key properties of 6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane?
6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane has a molecular weight of 645.79 g/mol, XLogP of 3.88, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-[[(2S)-1-[(2R,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2-methoxycarbonylcyclopentyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;methane is sourced from PubChem (CID 158638478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).