3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid

C30H35FN4O4S — CID 153366714

IUPAC3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c3c2CC[C@H]3N2CCCc3ccc(F)cc3S2=O)cc(N)c1N(C)N
InChIInChI=1S/C30H35FN4O4S/c1-17-6-9-21(23(16-28(36)37)19-13-24(32)30(34(2)33)26(14-19)39-3)22-10-11-25(29(17)22)35-12-4-5-18-7-8-20(31)15-27(18)40(35)38/h6-9,13-15,23,25H,4-5,10-12,16,32-33H2,1-3H3,(H,36,37)/t23?,25-,40?/m1/s1
InChIKeyXFWBIDZFXLMRFZ-NKDUKBGGSA-N
MW566.70 g/mol
LogP4.60
Rot. Bonds7

About 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid (PubChem CID 153366714) has the molecular formula C30H35FN4O4S and a molecular weight of 566.70 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid
PubChem CID153366714
Molecular FormulaC30H35FN4O4S
Molecular Weight566.70 g/mol
Exact Mass566.24
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c3c2CC[C@H]3N2CCCc3ccc(F)cc3S2=O)cc(N)c1N(C)N
InChIInChI=1S/C30H35FN4O4S/c1-17-6-9-21(23(16-28(36)37)19-13-24(32)30(34(2)33)26(14-19)39-3)22-10-11-25(29(17)22)35-12-4-5-18-7-8-20(31)15-27(18)40(35)38/h6-9,13-15,23,25H,4-5,10-12,16,32-33H2,1-3H3,(H,36,37)/t23?,25-,40?/m1/s1
InChIKeyXFWBIDZFXLMRFZ-NKDUKBGGSA-N
XLogP4.60
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid (CID 153366714) is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c3c2CC[C@H]3N2CCCc3ccc(F)cc3S2=O)cc(N)c1N(C)N.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The InChIKey is XFWBIDZFXLMRFZ-NKDUKBGGSA-N. The full InChI is InChI=1S/C30H35FN4O4S/c1-17-6-9-21(23(16-28(36)37)19-13-24(32)30(34(2)33)26(14-19)39-3)22-10-11-25(29(17)22)35-12-4-5-18-7-8-20(31)15-27(18)40(35)38/h6-9,13-15,23,25H,4-5,10-12,16,32-33H2,1-3H3,(H,36,37)/t23?,25-,40?/m1/s1.
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid?
3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid has a molecular weight of 566.70 g/mol, XLogP of 4.60, 7 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-[(1R)-1-(8-fluoro-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoic acid is sourced from PubChem (CID 153366714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).