(2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate

C38H61N5O7S — CID 143598521

IUPAC(2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate
SMILESC1CCCCC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1NCCCCC/C=C/c1cc2c(=O)[nH]ccc2cc1OC)C(N)=O.C=O.O.O.SC1CC1
InChIInChI=1S/C28H37N5O4.C6H12.C3H6S.CH2O.2H2O/c1-3-21-18-28(21,27(29)36)32-26(35)23-11-9-15-33(23)31-13-8-6-4-5-7-10-20-16-22-19(17-24(20)37-2)12-14-30-25(22)34;1-2-4-6-5-3-1;4-3-1-2-3;1-2;;/h3,7,10,12,14,16-17,21,23,31H,1,4-6,8-9,11,13,15,18H2,2H3,(H2,29,36)(H,30,34)(H,32,35);1-6H2;3-4H,1-2H2;1H2;2*1H2/b10-7+;;;;;/t21-,23+,28-;;;;;/m1...../s1
InChIKeyVWXUFYMGAIHVQW-ZCVUSVGSSA-N
MW732.00 g/mol
LogP4.21
Rot. Bonds13

About (2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate

(2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate (PubChem CID 143598521) has the molecular formula C38H61N5O7S and a molecular weight of 732.00 g/mol. Its IUPAC name is (2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate.

Molecular Properties

Compound Name(2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate
PubChem CID143598521
Molecular FormulaC38H61N5O7S
Molecular Weight732.00 g/mol
Exact Mass731.43
IUPAC Name(2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate
SMILESC1CCCCC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1NCCCCC/C=C/c1cc2c(=O)[nH]ccc2cc1OC)C(N)=O.C=O.O.O.SC1CC1
InChIInChI=1S/C28H37N5O4.C6H12.C3H6S.CH2O.2H2O/c1-3-21-18-28(21,27(29)36)32-26(35)23-11-9-15-33(23)31-13-8-6-4-5-7-10-20-16-22-19(17-24(20)37-2)12-14-30-25(22)34;1-2-4-6-5-3-1;4-3-1-2-3;1-2;;/h3,7,10,12,14,16-17,21,23,31H,1,4-6,8-9,11,13,15,18H2,2H3,(H2,29,36)(H,30,34)(H,32,35);1-6H2;3-4H,1-2H2;1H2;2*1H2/b10-7+;;;;;/t21-,23+,28-;;;;;/m1...../s1
InChIKeyVWXUFYMGAIHVQW-ZCVUSVGSSA-N
XLogP4.21
TPSA209.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.00
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one
CID 89390964
1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one
CID 143643457
tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde
CID 142833487
tert-butyl (2S,4S)-2-[[(1R,2S)-1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 143643300
tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate
CID 68588473
(1R)-1-[[(3R,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 143323790
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58593735
acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate
CID 142833448
trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 89060650
trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate
CID 58738920
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
methyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558688

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate?
The IUPAC name of (2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate (CID 143598521) is (2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate.
What is the SMILES notation for (2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate?
The canonical SMILES for (2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate is C1CCCCC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1NCCCCC/C=C/c1cc2c(=O)[nH]ccc2cc1OC)C(N)=O.C=O.O.O.SC1CC1.
What is the InChIKey of (2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate?
The InChIKey is VWXUFYMGAIHVQW-ZCVUSVGSSA-N. The full InChI is InChI=1S/C28H37N5O4.C6H12.C3H6S.CH2O.2H2O/c1-3-21-18-28(21,27(29)36)32-26(35)23-11-9-15-33(23)31-13-8-6-4-5-7-10-20-16-22-19(17-24(20)37-2)12-14-30-25(22)34;1-2-4-6-5-3-1;4-3-1-2-3;1-2;;/h3,7,10,12,14,16-17,21,23,31H,1,4-6,8-9,11,13,15,18H2,2H3,(H2,29,36)(H,30,34)(H,32,35);1-6H2;3-4H,1-2H2;1H2;2*1H2/b10-7+;;;;;/t21-,23+,28-;;;;;/m1...../s1.
What are the key properties of (2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate?
(2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate has a molecular weight of 732.00 g/mol, XLogP of 4.21, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]-1-[[(E)-7-(6-methoxy-1-oxo-2H-isoquinolin-7-yl)hept-6-enyl]amino]pyrrolidine-2-carboxamide;cyclohexane;cyclopropanethiol;formaldehyde;dihydrate is sourced from PubChem (CID 143598521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).