3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid

C32H45N5O8S — CID 146312585

IUPAC3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCOCCOCCN)cc3)c2)cc(N)c1N(C)N
InChIInChI=1S/C32H45N5O8S/c1-22-5-6-23(28(20-31(38)39)24-18-29(34)32(37(3)35)30(19-24)42-4)17-25(22)21-36(2)46(40,41)27-9-7-26(8-10-27)45-16-15-44-14-13-43-12-11-33/h5-10,17-19,28H,11-16,20-21,33-35H2,1-4H3,(H,38,39)
InChIKeyDCQLLJIYKRPVSM-UHFFFAOYSA-N
MW659.81 g/mol
LogP2.69
Rot. Bonds19

About 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid (PubChem CID 146312585) has the molecular formula C32H45N5O8S and a molecular weight of 659.81 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid
PubChem CID146312585
Molecular FormulaC32H45N5O8S
Molecular Weight659.81 g/mol
Exact Mass659.30
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCOCCOCCN)cc3)c2)cc(N)c1N(C)N
InChIInChI=1S/C32H45N5O8S/c1-22-5-6-23(28(20-31(38)39)24-18-29(34)32(37(3)35)30(19-24)42-4)17-25(22)21-36(2)46(40,41)27-9-7-26(8-10-27)45-16-15-44-14-13-43-12-11-33/h5-10,17-19,28H,11-16,20-21,33-35H2,1-4H3,(H,38,39)
InChIKeyDCQLLJIYKRPVSM-UHFFFAOYSA-N
XLogP2.69
TPSA192.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid (CID 146312585) is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCOCCOCCN)cc3)c2)cc(N)c1N(C)N.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid?
The InChIKey is DCQLLJIYKRPVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O8S/c1-22-5-6-23(28(20-31(38)39)24-18-29(34)32(37(3)35)30(19-24)42-4)17-25(22)21-36(2)46(40,41)27-9-7-26(8-10-27)45-16-15-44-14-13-43-12-11-33/h5-10,17-19,28H,11-16,20-21,33-35H2,1-4H3,(H,38,39).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid?
3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 659.81 g/mol, XLogP of 2.69, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146312585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).