(3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid

C31H40N4O4S2 — CID 146408251

IUPAC(3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid
SMILESCCn1nnc2c1C=CC(C)([C@H](c1cc(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c(C)s1)C(C)(C)C(=O)O)C2C
InChIInChI=1S/C31H40N4O4S2/c1-8-35-24-13-14-31(7,20(3)27(24)32-33-35)28(30(5,6)29(36)37)25-16-23(21(4)40-25)18-34-17-19(2)15-22-11-9-10-12-26(22)41(34,38)39/h9-14,16,19-20,28H,8,15,17-18H2,1-7H3,(H,36,37)/t19-,20?,28+,31?/m0/s1
InChIKeyHJBSGHXFIGSRQS-LYVAQBMWSA-N
MW596.82 g/mol
LogP6.08
Rot. Bonds7

About (3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid

(3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid (PubChem CID 146408251) has the molecular formula C31H40N4O4S2 and a molecular weight of 596.82 g/mol. Its IUPAC name is (3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid
PubChem CID146408251
Molecular FormulaC31H40N4O4S2
Molecular Weight596.82 g/mol
Exact Mass596.25
IUPAC Name(3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid
SMILESCCn1nnc2c1C=CC(C)([C@H](c1cc(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c(C)s1)C(C)(C)C(=O)O)C2C
InChIInChI=1S/C31H40N4O4S2/c1-8-35-24-13-14-31(7,20(3)27(24)32-33-35)28(30(5,6)29(36)37)25-16-23(21(4)40-25)18-34-17-19(2)15-22-11-9-10-12-26(22)41(34,38)39/h9-14,16,19-20,28H,8,15,17-18H2,1-7H3,(H,36,37)/t19-,20?,28+,31?/m0/s1
InChIKeyHJBSGHXFIGSRQS-LYVAQBMWSA-N
XLogP6.08
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid?
The IUPAC name of (3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid (CID 146408251) is (3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for (3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid is CCn1nnc2c1C=CC(C)([C@H](c1cc(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c(C)s1)C(C)(C)C(=O)O)C2C.
What is the InChIKey of (3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid?
The InChIKey is HJBSGHXFIGSRQS-LYVAQBMWSA-N. The full InChI is InChI=1S/C31H40N4O4S2/c1-8-35-24-13-14-31(7,20(3)27(24)32-33-35)28(30(5,6)29(36)37)25-16-23(21(4)40-25)18-34-17-19(2)15-22-11-9-10-12-26(22)41(34,38)39/h9-14,16,19-20,28H,8,15,17-18H2,1-7H3,(H,36,37)/t19-,20?,28+,31?/m0/s1.
What are the key properties of (3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid?
(3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid has a molecular weight of 596.82 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-ethyl-4,5-dimethyl-4H-benzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 146408251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).