[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate

C39H54N6O10S — CID 11513382

IUPAC[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(N5CCOCC5)cc4C3)CN2C1=O
InChIInChI=1S/C39H54N6O10S/c1-38(2,3)55-36(49)40-31-10-8-6-4-5-7-9-27-21-39(27,35(48)42-56(51,52)30-13-14-30)41-33(46)32-20-29(24-45(32)34(31)47)54-37(50)44-22-25-11-12-28(19-26(25)23-44)43-15-17-53-18-16-43/h7,9,11-12,19,27,29-32H,4-6,8,10,13-18,20-24H2,1-3H3,(H,40,49)(H,41,46)(H,42,48)/b9-7-/t27-,29-,31+,32+,39-/m1/s1
InChIKeyCFHMEIOKFFUIKF-RLAZJNNUSA-N
MW798.96 g/mol
LogP2.84
Rot. Bonds6

About [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 11513382) has the molecular formula C39H54N6O10S and a molecular weight of 798.96 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate
PubChem CID11513382
Molecular FormulaC39H54N6O10S
Molecular Weight798.96 g/mol
Exact Mass798.36
IUPAC Name[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(N5CCOCC5)cc4C3)CN2C1=O
InChIInChI=1S/C39H54N6O10S/c1-38(2,3)55-36(49)40-31-10-8-6-4-5-7-9-27-21-39(27,35(48)42-56(51,52)30-13-14-30)41-33(46)32-20-29(24-45(32)34(31)47)54-37(50)44-22-25-11-12-28(19-26(25)23-44)43-15-17-53-18-16-43/h7,9,11-12,19,27,29-32H,4-6,8,10,13-18,20-24H2,1-3H3,(H,40,49)(H,41,46)(H,42,48)/b9-7-/t27-,29-,31+,32+,39-/m1/s1
InChIKeyCFHMEIOKFFUIKF-RLAZJNNUSA-N
XLogP2.84
TPSA192.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.96
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate (CID 11513382) is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(N5CCOCC5)cc4C3)CN2C1=O.
What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is CFHMEIOKFFUIKF-RLAZJNNUSA-N. The full InChI is InChI=1S/C39H54N6O10S/c1-38(2,3)55-36(49)40-31-10-8-6-4-5-7-9-27-21-39(27,35(48)42-56(51,52)30-13-14-30)41-33(46)32-20-29(24-45(32)34(31)47)54-37(50)44-22-25-11-12-28(19-26(25)23-44)43-15-17-53-18-16-43/h7,9,11-12,19,27,29-32H,4-6,8,10,13-18,20-24H2,1-3H3,(H,40,49)(H,41,46)(H,42,48)/b9-7-/t27-,29-,31+,32+,39-/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate?
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 798.96 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 11513382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).