(3R)-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 146413369

IUPAC(3R)-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-/m1/s1
InChIKeySOXOJUYWHVRMEF-XSWBTSGESA-N
MW636.73 g/mol
LogP5.26
Rot. Bonds9

About (3R)-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

(3R)-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 146413369) has the molecular formula C32H34F2N6O4S and a molecular weight of 636.73 g/mol. Its IUPAC name is (3R)-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(3R)-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 CID146413369
Molecular FormulaC32H34F2N6O4S
Molecular Weight636.73 g/mol
Exact Mass636.23
IUPAC Name(3R)-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-/m1/s1
InChIKeySOXOJUYWHVRMEF-XSWBTSGESA-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 (3R)-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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Frequently Asked Questions

What is the IUPAC name of (3R)-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 (3R)-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 146413369) is (3R)-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 (3R)-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 (3R)-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 (3R)-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-XSWBTSGESA-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-/m1/s1.
What are the key properties of (3R)-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?
(3R)-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 (3R)-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 146413369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).