(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid

C33H36F2N6O4S — CID 146399658

IUPAC(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C(F)F)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C33H36F2N6O4S/c1-20-7-10-22(15-23(20)18-39-19-24-5-2-3-14-40(24)33-28(46(39,44)45)6-4-13-36-33)26(16-29(42)43)25-11-12-27-31(30(25)32(34)35)37-38-41(27)17-21-8-9-21/h4,6-7,10-13,15,21,24,26,32H,2-3,5,8-9,14,16-19H2,1H3,(H,42,43)/t24-,26-/m0/s1
InChIKeyKMHWCKHBMPPAGF-AHWVRZQESA-N
MW650.75 g/mol
LogP5.65
Rot. Bonds9

About (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid

(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 146399658) has the molecular formula C33H36F2N6O4S and a molecular weight of 650.75 g/mol. Its IUPAC name is (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid
PubChem CID146399658
Molecular FormulaC33H36F2N6O4S
Molecular Weight650.75 g/mol
Exact Mass650.25
IUPAC Name(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C(F)F)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C33H36F2N6O4S/c1-20-7-10-22(15-23(20)18-39-19-24-5-2-3-14-40(24)33-28(46(39,44)45)6-4-13-36-33)26(16-29(42)43)25-11-12-27-31(30(25)32(34)35)37-38-41(27)17-21-8-9-21/h4,6-7,10-13,15,21,24,26,32H,2-3,5,8-9,14,16-19H2,1H3,(H,42,43)/t24-,26-/m0/s1
InChIKeyKMHWCKHBMPPAGF-AHWVRZQESA-N
XLogP5.65
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid (CID 146399658) is (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid is Cc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C(F)F)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
The InChIKey is KMHWCKHBMPPAGF-AHWVRZQESA-N. The full InChI is InChI=1S/C33H36F2N6O4S/c1-20-7-10-22(15-23(20)18-39-19-24-5-2-3-14-40(24)33-28(46(39,44)45)6-4-13-36-33)26(16-29(42)43)25-11-12-27-31(30(25)32(34)35)37-38-41(27)17-21-8-9-21/h4,6-7,10-13,15,21,24,26,32H,2-3,5,8-9,14,16-19H2,1H3,(H,42,43)/t24-,26-/m0/s1.
What are the key properties of (3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 650.75 g/mol, XLogP of 5.65, 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-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146399658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).