(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid

C32H36N6O5S — CID 146372786

IUPAC(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@@H](c3ccc4c(nnn4C4CC4)c3C)C(C)(C)C(=O)O)cnc1C)CC1(CC1)O2
InChIInChI=1S/C32H36N6O5S/c1-18-12-26-29(34-14-18)43-32(10-11-32)17-37(44(26,41)42)16-22-13-21(15-33-20(22)3)27(31(4,5)30(39)40)24-8-9-25-28(19(24)2)35-36-38(25)23-6-7-23/h8-9,12-15,23,27H,6-7,10-11,16-17H2,1-5H3,(H,39,40)/t27-/m0/s1
InChIKeyBKHJJPANSLGIOZ-MHZLTWQESA-N
MW616.74 g/mol
LogP4.84
Rot. Bonds7

About (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid

(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid (PubChem CID 146372786) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid
PubChem CID146372786
Molecular FormulaC32H36N6O5S
Molecular Weight616.74 g/mol
Exact Mass616.25
IUPAC Name(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@@H](c3ccc4c(nnn4C4CC4)c3C)C(C)(C)C(=O)O)cnc1C)CC1(CC1)O2
InChIInChI=1S/C32H36N6O5S/c1-18-12-26-29(34-14-18)43-32(10-11-32)17-37(44(26,41)42)16-22-13-21(15-33-20(22)3)27(31(4,5)30(39)40)24-8-9-25-28(19(24)2)35-36-38(25)23-6-7-23/h8-9,12-15,23,27H,6-7,10-11,16-17H2,1-5H3,(H,39,40)/t27-/m0/s1
InChIKeyBKHJJPANSLGIOZ-MHZLTWQESA-N
XLogP4.84
TPSA140.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid with MolForge

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Related Compounds

US10947252, Example 417
CID 146372565
US10947252, Example 418
CID 146399355
US10144731, Example 69
CID 118170503
US10947252, Example 61
CID 146372325
US10947252, Example 174
CID 146372346
US10947252, Example 327
CID 146372421
US10947252, Example 252
CID 146372487
US10947252, Example 227
CID 146372729
US10947252, Example 150
CID 146372734
US10947252, Example 44
CID 146399197
US10947252, Example 176
CID 146399289
US10947252, Example 241
CID 146399308

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
The IUPAC name of (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid (CID 146372786) is (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid is Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@@H](c3ccc4c(nnn4C4CC4)c3C)C(C)(C)C(=O)O)cnc1C)CC1(CC1)O2.
What is the InChIKey of (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
The InChIKey is BKHJJPANSLGIOZ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H36N6O5S/c1-18-12-26-29(34-14-18)43-32(10-11-32)17-37(44(26,41)42)16-22-13-21(15-33-20(22)3)27(31(4,5)30(39)40)24-8-9-25-28(19(24)2)35-36-38(25)23-6-7-23/h8-9,12-15,23,27H,6-7,10-11,16-17H2,1-5H3,(H,39,40)/t27-/m0/s1.
What are the key properties of (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid has a molecular weight of 616.74 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146372786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).