(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

C28H29F2N5O6S — CID 146399696

IUPAC(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3cc(OC(F)F)c4c(c3)nnn4C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C28H29F2N5O6S/c1-4-20-15-35(42(38,39)24-6-5-9-31-27(24)40-20)14-19-10-17(8-7-16(19)2)21(13-25(36)37)18-11-22-26(34(3)33-32-22)23(12-18)41-28(29)30/h5-12,20-21,28H,4,13-15H2,1-3H3,(H,36,37)/t20-,21+/m1/s1
InChIKeyGONINSCSIWSJKE-RTWAWAEBSA-N
MW601.63 g/mol
LogP4.24
Rot. Bonds9

About (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 146399696) has the molecular formula C28H29F2N5O6S and a molecular weight of 601.63 g/mol. Its IUPAC name is (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
PubChem CID146399696
Molecular FormulaC28H29F2N5O6S
Molecular Weight601.63 g/mol
Exact Mass601.18
IUPAC Name(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3cc(OC(F)F)c4c(c3)nnn4C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C28H29F2N5O6S/c1-4-20-15-35(42(38,39)24-6-5-9-31-27(24)40-20)14-19-10-17(8-7-16(19)2)21(13-25(36)37)18-11-22-26(34(3)33-32-22)23(12-18)41-28(29)30/h5-12,20-21,28H,4,13-15H2,1-3H3,(H,36,37)/t20-,21+/m1/s1
InChIKeyGONINSCSIWSJKE-RTWAWAEBSA-N
XLogP4.24
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (CID 146399696) is (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is CC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3cc(OC(F)F)c4c(c3)nnn4C)ccc2C)S(=O)(=O)c2cccnc2O1.
What is the InChIKey of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The InChIKey is GONINSCSIWSJKE-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H29F2N5O6S/c1-4-20-15-35(42(38,39)24-6-5-9-31-27(24)40-20)14-19-10-17(8-7-16(19)2)21(13-25(36)37)18-11-22-26(34(3)33-32-22)23(12-18)41-28(29)30/h5-12,20-21,28H,4,13-15H2,1-3H3,(H,36,37)/t20-,21+/m1/s1.
What are the key properties of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 601.63 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146399696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).