(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid

C32H34F2N6O4S — CID 146399207

IUPAC(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C(F)F)cc1CN1CC2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C32H34F2N6O4S/c1-19-6-9-21(14-22(19)17-38-18-23-4-3-13-39(23)32-27(45(38,43)44)5-2-12-35-32)25(15-28(41)42)24-10-11-26-30(29(24)31(33)34)36-37-40(26)16-20-7-8-20/h2,5-6,9-12,14,20,23,25,31H,3-4,7-8,13,15-18H2,1H3,(H,41,42)/t23?,25-/m0/s1
InChIKeySOXOJUYWHVRMEF-YNMFNDETSA-N
MW636.73 g/mol
LogP5.26
Rot. Bonds9

About (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid

(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 146399207) has the molecular formula C32H34F2N6O4S and a molecular weight of 636.73 g/mol. Its IUPAC name is (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid
PubChem CID146399207
Molecular FormulaC32H34F2N6O4S
Molecular Weight636.73 g/mol
Exact Mass636.23
IUPAC Name(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C(F)F)cc1CN1CC2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C32H34F2N6O4S/c1-19-6-9-21(14-22(19)17-38-18-23-4-3-13-39(23)32-27(45(38,43)44)5-2-12-35-32)25(15-28(41)42)24-10-11-26-30(29(24)31(33)34)36-37-40(26)16-20-7-8-20/h2,5-6,9-12,14,20,23,25,31H,3-4,7-8,13,15-18H2,1H3,(H,41,42)/t23?,25-/m0/s1
InChIKeySOXOJUYWHVRMEF-YNMFNDETSA-N
XLogP5.26
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid with MolForge

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Related Compounds

US10947252, Example 449
CID 146372202
US10947252, Example 264
CID 146372283
US10947252, Example 265
CID 146372339
US10947252, Example 267
CID 146399311
US10947252, Example 266
CID 146399312
US10947252, Example 389
CID 146399348
US10947252, Example 390
CID 146399349
US10947252, Example 170
CID 146399649
US10947252, Example 172
CID 146399658
US10947252, Example 451
CID 146399794
US10947252, Example 450
CID 146399795
US10947252, Example 171
CID 146399938

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid (CID 146399207) is (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid is Cc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C(F)F)cc1CN1CC2CCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid?
The InChIKey is SOXOJUYWHVRMEF-YNMFNDETSA-N. The full InChI is InChI=1S/C32H34F2N6O4S/c1-19-6-9-21(14-22(19)17-38-18-23-4-3-13-39(23)32-27(45(38,43)44)5-2-12-35-32)25(15-28(41)42)24-10-11-26-30(29(24)31(33)34)36-37-40(26)16-20-7-8-20/h2,5-6,9-12,14,20,23,25,31H,3-4,7-8,13,15-18H2,1H3,(H,41,42)/t23?,25-/m0/s1.
What are the key properties of (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid?
(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 636.73 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[(9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146399207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).