[(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] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

C38H53N5O9S — CID 70336731

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] 4,4-dimethyl-1,3-dihydroisoquinoline-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)N3Cc4ccccc4C(C)(C)C3)CN2C1=O
InChIInChI=1S/C38H53N5O9S/c1-36(2,3)52-34(47)39-29-16-10-8-6-7-9-14-25-20-38(25,33(46)41-53(49,50)27-17-18-27)40-31(44)30-19-26(22-43(30)32(29)45)51-35(48)42-21-24-13-11-12-15-28(24)37(4,5)23-42/h9,11-15,25-27,29-30H,6-8,10,16-23H2,1-5H3,(H,39,47)(H,40,44)(H,41,46)/b14-9-/t25-,26-,29+,30+,38-/m1/s1
InChIKeyBSXYQCPEOJYOKV-OYKISNTBSA-N
MW755.93 g/mol
LogP3.78
Rot. Bonds5

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] 4,4-dimethyl-1,3-dihydroisoquinoline-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] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 70336731) has the molecular formula C38H53N5O9S and a molecular weight of 755.93 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] 4,4-dimethyl-1,3-dihydroisoquinoline-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] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID70336731
Molecular FormulaC38H53N5O9S
Molecular Weight755.93 g/mol
Exact Mass755.36
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] 4,4-dimethyl-1,3-dihydroisoquinoline-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)N3Cc4ccccc4C(C)(C)C3)CN2C1=O
InChIInChI=1S/C38H53N5O9S/c1-36(2,3)52-34(47)39-29-16-10-8-6-7-9-14-25-20-38(25,33(46)41-53(49,50)27-17-18-27)40-31(44)30-19-26(22-43(30)32(29)45)51-35(48)42-21-24-13-11-12-15-28(24)37(4,5)23-42/h9,11-15,25-27,29-30H,6-8,10,16-23H2,1-5H3,(H,39,47)(H,40,44)(H,41,46)/b14-9-/t25-,26-,29+,30+,38-/m1/s1
InChIKeyBSXYQCPEOJYOKV-OYKISNTBSA-N
XLogP3.78
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.93
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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] 4,4-dimethyl-1,3-dihydroisoquinoline-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] 4,4-dimethyl-1,3-dihydroisoquinoline-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] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (CID 70336731) 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] 4,4-dimethyl-1,3-dihydroisoquinoline-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] 4,4-dimethyl-1,3-dihydroisoquinoline-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] 4,4-dimethyl-1,3-dihydroisoquinoline-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)N3Cc4ccccc4C(C)(C)C3)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] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is BSXYQCPEOJYOKV-OYKISNTBSA-N. The full InChI is InChI=1S/C38H53N5O9S/c1-36(2,3)52-34(47)39-29-16-10-8-6-7-9-14-25-20-38(25,33(46)41-53(49,50)27-17-18-27)40-31(44)30-19-26(22-43(30)32(29)45)51-35(48)42-21-24-13-11-12-15-28(24)37(4,5)23-42/h9,11-15,25-27,29-30H,6-8,10,16-23H2,1-5H3,(H,39,47)(H,40,44)(H,41,46)/b14-9-/t25-,26-,29+,30+,38-/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] 4,4-dimethyl-1,3-dihydroisoquinoline-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] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 755.93 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 70336731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).