[(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H51N5O9S — CID 70331242

IUPAC[(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)OC1CCCC1
InChIInChI=1S/C37H51N5O9S/c43-32-31-20-28(51-36(47)41-19-18-24-10-6-7-11-25(24)22-41)23-42(31)33(44)30(38-35(46)50-27-13-8-9-14-27)15-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)29-16-17-29/h6-7,10-11,26-31H,1-5,8-9,12-23H2,(H,38,46)(H,39,43)(H,40,45)/t26-,28-,30+,31+,37-/m1/s1
InChIKeyVQZYSHWAKCNHJX-IVYVMHIUSA-N
MW741.91 g/mol
LogP3.42
Rot. Bonds6

About [(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 70331242) has the molecular formula C37H51N5O9S and a molecular weight of 741.91 g/mol. Its IUPAC name is [(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID70331242
Molecular FormulaC37H51N5O9S
Molecular Weight741.91 g/mol
Exact Mass741.34
IUPAC Name[(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)OC1CCCC1
InChIInChI=1S/C37H51N5O9S/c43-32-31-20-28(51-36(47)41-19-18-24-10-6-7-11-25(24)22-41)23-42(31)33(44)30(38-35(46)50-27-13-8-9-14-27)15-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)29-16-17-29/h6-7,10-11,26-31H,1-5,8-9,12-23H2,(H,38,46)(H,39,43)(H,40,45)/t26-,28-,30+,31+,37-/m1/s1
InChIKeyVQZYSHWAKCNHJX-IVYVMHIUSA-N
XLogP3.42
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.91
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 70331242) is [(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)OC1CCCC1.
What is the InChIKey of [(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VQZYSHWAKCNHJX-IVYVMHIUSA-N. The full InChI is InChI=1S/C37H51N5O9S/c43-32-31-20-28(51-36(47)41-19-18-24-10-6-7-11-25(24)22-41)23-42(31)33(44)30(38-35(46)50-27-13-8-9-14-27)15-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)29-16-17-29/h6-7,10-11,26-31H,1-5,8-9,12-23H2,(H,38,46)(H,39,43)(H,40,45)/t26-,28-,30+,31+,37-/m1/s1.
What are the key properties of [(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 741.91 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 70331242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).