(3S)-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-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid

C34H40N6O6S — CID 146399679

IUPAC(3S)-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-4,4'-oxane]-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(CCOCC1)O2
InChIInChI=1S/C34H40N6O6S/c1-20-14-28-31(36-16-20)46-34(10-12-45-13-11-34)19-39(47(28,43)44)18-24-15-23(17-35-22(24)3)29(33(4,5)32(41)42)26-8-9-27-30(21(26)2)37-38-40(27)25-6-7-25/h8-9,14-17,25,29H,6-7,10-13,18-19H2,1-5H3,(H,41,42)/t29-/m1/s1
InChIKeyIWBMFAPITWKBSY-GDLZYMKVSA-N
MW660.80 g/mol
LogP4.86
Rot. Bonds7

About (3S)-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-4,4'-oxane]-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-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid (PubChem CID 146399679) has the molecular formula C34H40N6O6S and a molecular weight of 660.80 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-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
PubChem CID146399679
Molecular FormulaC34H40N6O6S
Molecular Weight660.80 g/mol
Exact Mass660.27
IUPAC Name(3S)-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-4,4'-oxane]-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(CCOCC1)O2
InChIInChI=1S/C34H40N6O6S/c1-20-14-28-31(36-16-20)46-34(10-12-45-13-11-34)19-39(47(28,43)44)18-24-15-23(17-35-22(24)3)29(33(4,5)32(41)42)26-8-9-27-30(21(26)2)37-38-40(27)25-6-7-25/h8-9,14-17,25,29H,6-7,10-13,18-19H2,1-5H3,(H,41,42)/t29-/m1/s1
InChIKeyIWBMFAPITWKBSY-GDLZYMKVSA-N
XLogP4.86
TPSA149.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.80
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-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-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid with MolForge

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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-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid (CID 146399679) is (3S)-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-4,4'-oxane]-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-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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(CCOCC1)O2.
What is the InChIKey of (3S)-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-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
The InChIKey is IWBMFAPITWKBSY-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H40N6O6S/c1-20-14-28-31(36-16-20)46-34(10-12-45-13-11-34)19-39(47(28,43)44)18-24-15-23(17-35-22(24)3)29(33(4,5)32(41)42)26-8-9-27-30(21(26)2)37-38-40(27)25-6-7-25/h8-9,14-17,25,29H,6-7,10-13,18-19H2,1-5H3,(H,41,42)/t29-/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-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid has a molecular weight of 660.80 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146399679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).