[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C29H38ClN5O8S — CID 121312298

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 121312298) has the molecular formula C29H38ClN5O8S and a molecular weight of 652.17 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 121312298
• Molecular Formula: C29H38ClN5O8S
• Molecular Weight: 652.17 g/mol
• Exact Mass: 651.21
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(Cl)ccn3)CN2C(=O)[C@@H](NC(=O)O)[C@H](C)C1
• InChI: InChI=1S/C29H38ClN5O8S/c1-16-5-3-4-6-18-14-29(18,27(38)34-44(41,42)21-7-8-21)33-25(36)22-13-20(43-23-12-19(30)9-10-31-23)15-35(22)26(37)24(17(2)11-16)32-28(39)40/h4,6,9-10,12,16-18,20-22,24,32H,3,5,7-8,11,13-15H2,1-2H3,(H,33,36)(H,34,38)(H,39,40)/b6-4-/t16-,17-,18-,20-,22+,24+,29-/m1/s1
• InChIKey: XFMQDXGUWVSHOY-UIMGXULUSA-N
• XLogP: 2.22
• TPSA: 184.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.17
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 121312298) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(Cl)ccn3)CN2C(=O)[C@@H](NC(=O)O)[C@H](C)C1.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is XFMQDXGUWVSHOY-UIMGXULUSA-N. The full InChI is InChI=1S/C29H38ClN5O8S/c1-16-5-3-4-6-18-14-29(18,27(38)34-44(41,42)21-7-8-21)33-25(36)22-13-20(43-23-12-19(30)9-10-31-23)15-35(22)26(37)24(17(2)11-16)32-28(39)40/h4,6,9-10,12,16-18,20-22,24,32H,3,5,7-8,11,13-15H2,1-2H3,(H,33,36)(H,34,38)(H,39,40)/b6-4-/t16-,17-,18-,20-,22+,24+,29-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 652.17 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 121312298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).