[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

C40H55N5O8S — CID 163997335

IUPAC[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESC/C=S(/NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)O[C@H]1CCOC1)C(=O)N1C[C@H](OC(=O)N3Cc4ccccc4C(C)(C)C3)C[C@H]1C(=O)N2)C1CC1
InChIInChI=1S/C40H55N5O8S/c1-4-54(30-16-17-30)43-36(48)40-21-27(40)13-8-6-5-7-9-15-32(41-37(49)52-28-18-19-51-24-28)35(47)45-23-29(20-33(45)34(46)42-40)53-38(50)44-22-26-12-10-11-14-31(26)39(2,3)25-44/h4,8,10-14,27-30,32-33H,5-7,9,15-25H2,1-3H3,(H,41,49)(H,42,46)(H,43,48)/b13-8-/t27-,28+,29-,32+,33+,40-,54?/m1/s1
InChIKeyUFWDAHGYQVIJFL-IBIADWMUSA-N
MW765.97 g/mol
LogP4.45
Rot. Bonds6

About [(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 163997335) has the molecular formula C40H55N5O8S and a molecular weight of 765.97 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID163997335
Molecular FormulaC40H55N5O8S
Molecular Weight765.97 g/mol
Exact Mass765.38
IUPAC Name[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESC/C=S(/NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)O[C@H]1CCOC1)C(=O)N1C[C@H](OC(=O)N3Cc4ccccc4C(C)(C)C3)C[C@H]1C(=O)N2)C1CC1
InChIInChI=1S/C40H55N5O8S/c1-4-54(30-16-17-30)43-36(48)40-21-27(40)13-8-6-5-7-9-15-32(41-37(49)52-28-18-19-51-24-28)35(47)45-23-29(20-33(45)34(46)42-40)53-38(50)44-22-26-12-10-11-14-31(26)39(2,3)25-44/h4,8,10-14,27-30,32-33H,5-7,9,15-25H2,1-3H3,(H,41,49)(H,42,46)(H,43,48)/b13-8-/t27-,28+,29-,32+,33+,40-,54?/m1/s1
InChIKeyUFWDAHGYQVIJFL-IBIADWMUSA-N
XLogP4.45
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.97
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate with MolForge

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Related Compounds

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate
CID 89205307
(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70331281
(1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid
CID 90992443
(1S,4R,6S,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68859296
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(oxan-4-yloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 90981443
(1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91298043
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 68655248
[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25016187
[(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91308103
[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 70331080
(1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 42598363
(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68792214

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (CID 163997335) is [(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is C/C=S(/NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)O[C@H]1CCOC1)C(=O)N1C[C@H](OC(=O)N3Cc4ccccc4C(C)(C)C3)C[C@H]1C(=O)N2)C1CC1.
What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is UFWDAHGYQVIJFL-IBIADWMUSA-N. The full InChI is InChI=1S/C40H55N5O8S/c1-4-54(30-16-17-30)43-36(48)40-21-27(40)13-8-6-5-7-9-15-32(41-37(49)52-28-18-19-51-24-28)35(47)45-23-29(20-33(45)34(46)42-40)53-38(50)44-22-26-12-10-11-14-31(26)39(2,3)25-44/h4,8,10-14,27-30,32-33H,5-7,9,15-25H2,1-3H3,(H,41,49)(H,42,46)(H,43,48)/b13-8-/t27-,28+,29-,32+,33+,40-,54?/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 765.97 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,14S,18R)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 163997335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).