[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate

C35H46ClN5O10S — CID 163820511

About [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 163820511) has the molecular formula C35H46ClN5O10S and a molecular weight of 764.30 g/mol. Its IUPAC name is [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 163820511
• Molecular Formula: C35H46ClN5O10S
• Molecular Weight: 764.30 g/mol
• Exact Mass: 763.27
• IUPAC Name: [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
• SMILES: 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)N3Cc4ccc(Cl)cc4C3)CN2C1=O)O[C@H]1CCOC1
• InChI: InChI=1S/C35H46ClN5O10S/c36-24-9-8-21-17-40(18-22(21)14-24)34(46)51-26-15-29-30(42)38-35(32(44)39-52(47,48)27-10-11-27)16-23(35)6-4-2-1-3-5-7-28(31(43)41(29)19-26)37-33(45)50-25-12-13-49-20-25/h8-9,14,23,25-29H,1-7,10-13,15-20H2,(H,37,45)(H,38,42)(H,39,44)/t23-,25+,26-,28+,29+,35-/m1/s1
• InChIKey: NUZDPGKJMXCSHV-PXDGFDHDSA-N
• XLogP: 2.87
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.30
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate (CID 163820511) is [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-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)N3Cc4ccc(Cl)cc4C3)CN2C1=O)O[C@H]1CCOC1.

What is the InChIKey of [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is NUZDPGKJMXCSHV-PXDGFDHDSA-N. The full InChI is InChI=1S/C35H46ClN5O10S/c36-24-9-8-21-17-40(18-22(21)14-24)34(46)51-26-15-29-30(42)38-35(32(44)39-52(47,48)27-10-11-27)16-23(35)6-4-2-1-3-5-7-28(31(43)41(29)19-26)37-33(45)50-25-12-13-49-20-25/h8-9,14,23,25-29H,1-7,10-13,15-20H2,(H,37,45)(H,38,42)(H,39,44)/t23-,25+,26-,28+,29+,35-/m1/s1.

What are the key properties of [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 764.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 163820511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).