[(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate

About [(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate

[(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate (PubChem CID 89171964) has the molecular formula C33H43BrN4O10S2 and a molecular weight of 799.76 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name	[(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
PubChem CID	89171964
Molecular Formula	C33H43BrN4O10S2
Molecular Weight	799.76 g/mol
Exact Mass	798.16
IUPAC Name	[(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
SMILES	O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](OS(=O)(=O)c3ccc(Br)cc3)CN2C1=O)OC1CCCC1
InChI	InChI=1S/C33H43BrN4O10S2/c34-22-12-14-26(15-13-22)50(45,46)48-24-18-28-29(39)36-33(31(41)37-49(43,44)25-16-17-25)19-21(33)8-4-2-1-3-5-11-27(30(40)38(28)20-24)35-32(42)47-23-9-6-7-10-23/h4,8,12-15,21,23-25,27-28H,1-3,5-7,9-11,16-20H2,(H,35,42)(H,36,39)(H,37,41)/b8-4-/t21-,24+,27+,28+,33-/m1/s1
InChIKey	XJJRQWZIXMGZKI-IFGNGALJSA-N
XLogP	3.16
TPSA	194.35 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.76
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate (CID 89171964) is [(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate is O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](OS(=O)(=O)c3ccc(Br)cc3)CN2C1=O)OC1CCCC1.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate?

The InChIKey is XJJRQWZIXMGZKI-IFGNGALJSA-N. The full InChI is InChI=1S/C33H43BrN4O10S2/c34-22-12-14-26(15-13-22)50(45,46)48-24-18-28-29(39)36-33(31(41)37-49(43,44)25-16-17-25)19-21(33)8-4-2-1-3-5-11-27(30(40)38(28)20-24)35-32(42)47-23-9-6-7-10-23/h4,8,12-15,21,23-25,27-28H,1-3,5-7,9-11,16-20H2,(H,35,42)(H,36,39)(H,37,41)/b8-4-/t21-,24+,27+,28+,33-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate?

[(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate has a molecular weight of 799.76 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate is sourced from PubChem (CID 89171964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).