3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid

C32H45N5O6S — CID 146312609

IUPAC3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid
SMILESCNc1c(NN)cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCCCCCN)cc3)c2)cc1OC
InChIInChI=1S/C32H45N5O6S/c1-22-9-10-23(28(20-31(38)39)24-18-29(36-34)32(35-2)30(19-24)42-4)17-25(22)21-37(3)44(40,41)27-13-11-26(12-14-27)43-16-8-6-5-7-15-33/h9-14,17-19,28,35-36H,5-8,15-16,20-21,33-34H2,1-4H3,(H,38,39)
InChIKeyKTCOTMWSAZWGIV-UHFFFAOYSA-N
MW627.81 g/mol
LogP4.66
Rot. Bonds18

About 3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid

3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid (PubChem CID 146312609) has the molecular formula C32H45N5O6S and a molecular weight of 627.81 g/mol. Its IUPAC name is 3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid
PubChem CID146312609
Molecular FormulaC32H45N5O6S
Molecular Weight627.81 g/mol
Exact Mass627.31
IUPAC Name3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid
SMILESCNc1c(NN)cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCCCCCN)cc3)c2)cc1OC
InChIInChI=1S/C32H45N5O6S/c1-22-9-10-23(28(20-31(38)39)24-18-29(36-34)32(35-2)30(19-24)42-4)17-25(22)21-37(3)44(40,41)27-13-11-26(12-14-27)43-16-8-6-5-7-15-33/h9-14,17-19,28,35-36H,5-8,15-16,20-21,33-34H2,1-4H3,(H,38,39)
InChIKeyKTCOTMWSAZWGIV-UHFFFAOYSA-N
XLogP4.66
TPSA169.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.81
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid (CID 146312609) is 3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid is CNc1c(NN)cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCCCCCN)cc3)c2)cc1OC.
What is the InChIKey of 3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid?
The InChIKey is KTCOTMWSAZWGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O6S/c1-22-9-10-23(28(20-31(38)39)24-18-29(36-34)32(35-2)30(19-24)42-4)17-25(22)21-37(3)44(40,41)27-13-11-26(12-14-27)43-16-8-6-5-7-15-33/h9-14,17-19,28,35-36H,5-8,15-16,20-21,33-34H2,1-4H3,(H,38,39).
What are the key properties of 3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid?
3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid has a molecular weight of 627.81 g/mol, XLogP of 4.66, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[4-(6-aminohexoxy)phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-[3-hydrazinyl-5-methoxy-4-(methylamino)phenyl]propanoic acid is sourced from PubChem (CID 146312609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).