(2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid

C37H55ClN4O7S2 — CID 174035235

About (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid

(2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid (PubChem CID 174035235) has the molecular formula C37H55ClN4O7S2 and a molecular weight of 767.46 g/mol. Its IUPAC name is (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid.

Molecular Properties

• Compound Name: (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid
• PubChem CID: 174035235
• Molecular Formula: C37H55ClN4O7S2
• Molecular Weight: 767.46 g/mol
• Exact Mass: 766.32
• IUPAC Name: (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid
• SMILES: C[C@H]([C@@H](C)CCC[C@](O)(CN1CCN(S(C)(=O)=O)CC1)[C@@H]1CC[C@H]1CN1CCCCc2cc(Cl)ccc2COc2ccc(C(N)=O)cc21)S(=O)O
• InChI: InChI=1S/C37H55ClN4O7S2/c1-26(27(2)50(45)46)7-6-15-37(44,25-40-17-19-42(20-18-40)51(3,47)48)33-13-10-30(33)23-41-16-5-4-8-28-21-32(38)12-9-31(28)24-49-35-14-11-29(36(39)43)22-34(35)41/h9,11-12,14,21-22,26-27,30,33,44H,4-8,10,13,15-20,23-25H2,1-3H3,(H2,39,43)(H,45,46)/t26-,27+,30-,33+,37-/m0/s1
• InChIKey: FIIHXGISIPTVGX-GQTGDZBPSA-N
• XLogP: 4.91
• TPSA: 153.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.46
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid?

The IUPAC name of (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid (CID 174035235) is (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid.

What is the SMILES notation for (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid?

The canonical SMILES for (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid is C[C@H]([C@@H](C)CCC[C@](O)(CN1CCN(S(C)(=O)=O)CC1)[C@@H]1CC[C@H]1CN1CCCCc2cc(Cl)ccc2COc2ccc(C(N)=O)cc21)S(=O)O.

What is the InChIKey of (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid?

The InChIKey is FIIHXGISIPTVGX-GQTGDZBPSA-N. The full InChI is InChI=1S/C37H55ClN4O7S2/c1-26(27(2)50(45)46)7-6-15-37(44,25-40-17-19-42(20-18-40)51(3,47)48)33-13-10-30(33)23-41-16-5-4-8-28-21-32(38)12-9-31(28)24-49-35-14-11-29(36(39)43)22-34(35)41/h9,11-12,14,21-22,26-27,30,33,44H,4-8,10,13,15-20,23-25H2,1-3H3,(H2,39,43)(H,45,46)/t26-,27+,30-,33+,37-/m0/s1.

What are the key properties of (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid?

(2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid has a molecular weight of 767.46 g/mol, XLogP of 4.91, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid is sourced from PubChem (CID 174035235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).