trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C35H50N4O8 — CID 163654947

IUPACtrans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCCCCC(NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@H]1CCCC
InChIInChI=1S/C35H50N4O8/c1-3-5-13-25-20-35(25,32(42)43)37-30(40)29-19-27(47-34(45)38-18-17-23-11-7-8-12-24(23)21-38)22-39(29)31(41)28(16-6-4-2)36-33(44)46-26-14-9-10-15-26/h7-8,11-12,25-29H,3-6,9-10,13-22H2,1-2H3,(H,36,44)(H,37,40)(H,42,43)/t25-,27-,28?,29+,35-/m1/s1
InChIKeyIPKCUEMYVNQSEB-MLXNLATCSA-N
MW654.81 g/mol
LogP4.53
Rot. Bonds13

About trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 163654947) has the molecular formula C35H50N4O8 and a molecular weight of 654.81 g/mol. Its IUPAC name is trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID163654947
Molecular FormulaC35H50N4O8
Molecular Weight654.81 g/mol
Exact Mass654.36
IUPAC Nametrans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCCCCC(NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@H]1CCCC
InChIInChI=1S/C35H50N4O8/c1-3-5-13-25-20-35(25,32(42)43)37-30(40)29-19-27(47-34(45)38-18-17-23-11-7-8-12-24(23)21-38)22-39(29)31(41)28(16-6-4-2)36-33(44)46-26-14-9-10-15-26/h7-8,11-12,25-29H,3-6,9-10,13-22H2,1-2H3,(H,36,44)(H,37,40)(H,42,43)/t25-,27-,28?,29+,35-/m1/s1
InChIKeyIPKCUEMYVNQSEB-MLXNLATCSA-N
XLogP4.53
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.81
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70938584
[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68799027
trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid
CID 24799751
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
[(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 25005548
[(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-piperidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 25005549
[5-[[1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 23571476
[(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58632148
[(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11686600
1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-quinolin-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68618495
[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 159046007
[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 160699024

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 163654947) is trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CCCCC(NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@H]1CCCC.
What is the InChIKey of trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is IPKCUEMYVNQSEB-MLXNLATCSA-N. The full InChI is InChI=1S/C35H50N4O8/c1-3-5-13-25-20-35(25,32(42)43)37-30(40)29-19-27(47-34(45)38-18-17-23-11-7-8-12-24(23)21-38)22-39(29)31(41)28(16-6-4-2)36-33(44)46-26-14-9-10-15-26/h7-8,11-12,25-29H,3-6,9-10,13-22H2,1-2H3,(H,36,44)(H,37,40)(H,42,43)/t25-,27-,28?,29+,35-/m1/s1.
What are the key properties of trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 654.81 g/mol, XLogP of 4.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-butyl-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)hexanoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 163654947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).