(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid

C38H47N7O6S — CID 146399839

About (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid

(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid (PubChem CID 146399839) has the molecular formula C38H47N7O6S and a molecular weight of 729.90 g/mol. Its IUPAC name is (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid
• PubChem CID: 146399839
• Molecular Formula: C38H47N7O6S
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.33
• IUPAC Name: (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid
• SMILES: Cc1cc2c(nc1OCCN1CCCC1)OC1(CC1)CN(Cc1cc([C@H](c3ccc4c(nnn4C4CC4)c3C)C(C)(C)C(=O)O)cnc1C)S2(=O)=O
• InChI: InChI=1S/C38H47N7O6S/c1-23-18-31-35(40-34(23)50-17-16-43-14-6-7-15-43)51-38(12-13-38)22-44(52(31,48)49)21-27-19-26(20-39-25(27)3)32(37(4,5)36(46)47)29-10-11-30-33(24(29)2)41-42-45(30)28-8-9-28/h10-11,18-20,28,32H,6-9,12-17,21-22H2,1-5H3,(H,46,47)/t32-/m1/s1
• InChIKey: AUKWAPHABYHWQV-JGCGQSQUSA-N
• XLogP: 5.31
• TPSA: 152.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.90
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid?

The IUPAC name of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid (CID 146399839) is (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[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 (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid?

The canonical SMILES for (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid is Cc1cc2c(nc1OCCN1CCCC1)OC1(CC1)CN(Cc1cc([C@H](c3ccc4c(nnn4C4CC4)c3C)C(C)(C)C(=O)O)cnc1C)S2(=O)=O.

What is the InChIKey of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid?

The InChIKey is AUKWAPHABYHWQV-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H47N7O6S/c1-23-18-31-35(40-34(23)50-17-16-43-14-6-7-15-43)51-38(12-13-38)22-44(52(31,48)49)21-27-19-26(20-39-25(27)3)32(37(4,5)36(46)47)29-10-11-30-33(24(29)2)41-42-45(30)28-8-9-28/h10-11,18-20,28,32H,6-9,12-17,21-22H2,1-5H3,(H,46,47)/t32-/m1/s1.

What are the key properties of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid?

(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid has a molecular weight of 729.90 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146399839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).