(3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

C31H37F3N4O3S — CID 166852551

IUPAC(3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCCN(N)c1c(OC)cc([C@@H](CC(=O)O)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)c(C)c1N
InChIInChI=1S/C31H37F3N4O3S/c1-5-38(36)30-26(41-4)15-24(19(3)29(30)35)25(16-28(39)40)21-9-8-18(2)22(13-21)17-37-12-6-7-20-10-11-23(31(32,33)34)14-27(20)42-37/h8-11,13-15,25H,5-7,12,16-17,35-36H2,1-4H3,(H,39,40)/t25-/m0/s1
InChIKeySWMSXLUEOGHURE-VWLOTQADSA-N
MW602.72 g/mol
LogP6.68
Rot. Bonds9

About (3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

(3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 166852551) has the molecular formula C31H37F3N4O3S and a molecular weight of 602.72 g/mol. Its IUPAC name is (3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID166852551
Molecular FormulaC31H37F3N4O3S
Molecular Weight602.72 g/mol
Exact Mass602.25
IUPAC Name(3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCCN(N)c1c(OC)cc([C@@H](CC(=O)O)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)c(C)c1N
InChIInChI=1S/C31H37F3N4O3S/c1-5-38(36)30-26(41-4)15-24(19(3)29(30)35)25(16-28(39)40)21-9-8-18(2)22(13-21)17-37-12-6-7-20-10-11-23(31(32,33)34)14-27(20)42-37/h8-11,13-15,25H,5-7,12,16-17,35-36H2,1-4H3,(H,39,40)/t25-/m0/s1
InChIKeySWMSXLUEOGHURE-VWLOTQADSA-N
XLogP6.68
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of (3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (CID 166852551) is (3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is CCN(N)c1c(OC)cc([C@@H](CC(=O)O)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)c(C)c1N.
What is the InChIKey of (3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is SWMSXLUEOGHURE-VWLOTQADSA-N. The full InChI is InChI=1S/C31H37F3N4O3S/c1-5-38(36)30-26(41-4)15-24(19(3)29(30)35)25(16-28(39)40)21-9-8-18(2)22(13-21)17-37-12-6-7-20-10-11-23(31(32,33)34)14-27(20)42-37/h8-11,13-15,25H,5-7,12,16-17,35-36H2,1-4H3,(H,39,40)/t25-/m0/s1.
What are the key properties of (3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
(3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 602.72 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 166852551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).