(3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid

C29H31ClF4N4O4S2 — CID 146403372

IUPAC(3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCn1nnc2c(F)c([C@H](c3cc(CN4C[C@@H](C)Cc5ccc(C(F)(F)F)cc5S4(O)O)c(Cl)s3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C29H31ClF4N4O4S2/c1-5-38-20-9-8-19(24(31)25(20)35-36-38)23(28(3,4)27(39)40)21-11-17(26(30)43-21)14-37-13-15(2)10-16-6-7-18(29(32,33)34)12-22(16)44(37,41)42/h6-9,11-12,15,23,41-42H,5,10,13-14H2,1-4H3,(H,39,40)/t15-,23+/m0/s1
InChIKeyVYZGDPOMFYWTLK-NPMXOYFQSA-N
MW675.17 g/mol
LogP8.29
Rot. Bonds7

About (3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid

(3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 146403372) has the molecular formula C29H31ClF4N4O4S2 and a molecular weight of 675.17 g/mol. Its IUPAC name is (3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
PubChem CID146403372
Molecular FormulaC29H31ClF4N4O4S2
Molecular Weight675.17 g/mol
Exact Mass674.14
IUPAC Name(3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCn1nnc2c(F)c([C@H](c3cc(CN4C[C@@H](C)Cc5ccc(C(F)(F)F)cc5S4(O)O)c(Cl)s3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C29H31ClF4N4O4S2/c1-5-38-20-9-8-19(24(31)25(20)35-36-38)23(28(3,4)27(39)40)21-11-17(26(30)43-21)14-37-13-15(2)10-16-6-7-18(29(32,33)34)12-22(16)44(37,41)42/h6-9,11-12,15,23,41-42H,5,10,13-14H2,1-4H3,(H,39,40)/t15-,23+/m0/s1
InChIKeyVYZGDPOMFYWTLK-NPMXOYFQSA-N
XLogP8.29
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.17
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of (3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid (CID 146403372) is (3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for (3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid is CCn1nnc2c(F)c([C@H](c3cc(CN4C[C@@H](C)Cc5ccc(C(F)(F)F)cc5S4(O)O)c(Cl)s3)C(C)(C)C(=O)O)ccc21.
What is the InChIKey of (3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is VYZGDPOMFYWTLK-NPMXOYFQSA-N. The full InChI is InChI=1S/C29H31ClF4N4O4S2/c1-5-38-20-9-8-19(24(31)25(20)35-36-38)23(28(3,4)27(39)40)21-11-17(26(30)43-21)14-37-13-15(2)10-16-6-7-18(29(32,33)34)12-22(16)44(37,41)42/h6-9,11-12,15,23,41-42H,5,10,13-14H2,1-4H3,(H,39,40)/t15-,23+/m0/s1.
What are the key properties of (3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
(3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 675.17 g/mol, XLogP of 8.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146403372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).