3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

C30H35F3N4O4S — CID 135142087

IUPAC3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3=O)c2)cc(N)c1N(C)N
InChIInChI=1S/C30H35F3N4O4S/c1-17-9-20-7-8-23(30(31,32)33)13-27(20)42(40)37(15-17)16-22-10-19(6-5-18(22)2)24(14-28(38)39)21-11-25(34)29(36(3)35)26(12-21)41-4/h5-8,10-13,17,24H,9,14-16,34-35H2,1-4H3,(H,38,39)/t17-,24?,42?/m0/s1
InChIKeyLGVBBVZKYXRIAP-QNNLYGSFSA-N
MW604.70 g/mol
LogP5.24
Rot. Bonds8

About 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 135142087) has the molecular formula C30H35F3N4O4S and a molecular weight of 604.70 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID135142087
Molecular FormulaC30H35F3N4O4S
Molecular Weight604.70 g/mol
Exact Mass604.23
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3=O)c2)cc(N)c1N(C)N
InChIInChI=1S/C30H35F3N4O4S/c1-17-9-20-7-8-23(30(31,32)33)13-27(20)42(40)37(15-17)16-22-10-19(6-5-18(22)2)24(14-28(38)39)21-11-25(34)29(36(3)35)26(12-21)41-4/h5-8,10-13,17,24H,9,14-16,34-35H2,1-4H3,(H,38,39)/t17-,24?,42?/m0/s1
InChIKeyLGVBBVZKYXRIAP-QNNLYGSFSA-N
XLogP5.24
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
CID 135141668
3-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 135142109
Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(1-oxo-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate
CID 144867555
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid
CID 144867583
azane;ethane;ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate
CID 153366695
azane;ethane;ethyl (Z)-3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]prop-2-enoate
CID 153366706
3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid
CID 153366714
Fluoro 3-[3-amino-4-[amino(methyl)amino]-5-hydroxyphenyl]-3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoate
CID 153395667
ethyl 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[7-methyl-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]-2,3-dihydro-1H-inden-4-yl]propanoate
CID 163733234
3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 166852332
3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 166852349
ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
CID 166852397

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (CID 135142087) is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3=O)c2)cc(N)c1N(C)N.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is LGVBBVZKYXRIAP-QNNLYGSFSA-N. The full InChI is InChI=1S/C30H35F3N4O4S/c1-17-9-20-7-8-23(30(31,32)33)13-27(20)42(40)37(15-17)16-22-10-19(6-5-18(22)2)24(14-28(38)39)21-11-25(34)29(36(3)35)26(12-21)41-4/h5-8,10-13,17,24H,9,14-16,34-35H2,1-4H3,(H,38,39)/t17-,24?,42?/m0/s1.
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 604.70 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4S)-4-methyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 135142087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).