3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid

C64H101N7O33S6 — CID 129164192

IUPAC3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOc1c(OCCCC/C(N)=C/NCCCNC(=O)c2cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)cc(C(=O)O)cc1OCCCC/C(N)=C/NCCCNC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C64H101N7O33S6/c1-64(2,3)104-63(76)71-22-31-103-59-55(95-23-6-4-16-49(65)44-67-18-8-20-69-60(72)46-38-51(97-25-10-32-105(77,78)79)57(101-29-14-36-109(89,90)91)52(39-46)98-26-11-33-106(80,81)82)42-48(62(74)75)43-56(59)96-24-7-5-17-50(66)45-68-19-9-21-70-61(73)47-40-53(99-27-12-34-107(83,84)85)58(102-30-15-37-110(92,93)94)54(41-47)100-28-13-35-108(86,87)88/h38-45,67-68H,4-37,65-66H2,1-3H3,(H,69,72)(H,70,73)(H,71,76)(H,74,75)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)/b49-44-,50-45-
InChIKeyHEBUMGXNTVDMGB-GOOVGNNNSA-N
MW1688.93 g/mol
LogP3.75
Rot. Bonds59

About 3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid

3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid (PubChem CID 129164192) has the molecular formula C64H101N7O33S6 and a molecular weight of 1688.93 g/mol. Its IUPAC name is 3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
PubChem CID129164192
Molecular FormulaC64H101N7O33S6
Molecular Weight1688.93 g/mol
Exact Mass1687.48
IUPAC Name3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOc1c(OCCCC/C(N)=C/NCCCNC(=O)c2cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)cc(C(=O)O)cc1OCCCC/C(N)=C/NCCCNC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C64H101N7O33S6/c1-64(2,3)104-63(76)71-22-31-103-59-55(95-23-6-4-16-49(65)44-67-18-8-20-69-60(72)46-38-51(97-25-10-32-105(77,78)79)57(101-29-14-36-109(89,90)91)52(39-46)98-26-11-33-106(80,81)82)42-48(62(74)75)43-56(59)96-24-7-5-17-50(66)45-68-19-9-21-70-61(73)47-40-53(99-27-12-34-107(83,84)85)58(102-30-15-37-110(92,93)94)54(41-47)100-28-13-35-108(86,87)88/h38-45,67-68H,4-37,65-66H2,1-3H3,(H,69,72)(H,70,73)(H,71,76)(H,74,75)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)/b49-44-,50-45-
InChIKeyHEBUMGXNTVDMGB-GOOVGNNNSA-N
XLogP3.75
TPSA619.22 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds59
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.93
LogP ≤ 53.75
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
The IUPAC name of 3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid (CID 129164192) is 3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
The canonical SMILES for 3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid is CC(C)(C)OC(=O)NCCOc1c(OCCCC/C(N)=C/NCCCNC(=O)c2cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)cc(C(=O)O)cc1OCCCC/C(N)=C/NCCCNC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1.
What is the InChIKey of 3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
The InChIKey is HEBUMGXNTVDMGB-GOOVGNNNSA-N. The full InChI is InChI=1S/C64H101N7O33S6/c1-64(2,3)104-63(76)71-22-31-103-59-55(95-23-6-4-16-49(65)44-67-18-8-20-69-60(72)46-38-51(97-25-10-32-105(77,78)79)57(101-29-14-36-109(89,90)91)52(39-46)98-26-11-33-106(80,81)82)42-48(62(74)75)43-56(59)96-24-7-5-17-50(66)45-68-19-9-21-70-61(73)47-40-53(99-27-12-34-107(83,84)85)58(102-30-15-37-110(92,93)94)54(41-47)100-28-13-35-108(86,87)88/h38-45,67-68H,4-37,65-66H2,1-3H3,(H,69,72)(H,70,73)(H,71,76)(H,74,75)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)/b49-44-,50-45-.
What are the key properties of 3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid has a molecular weight of 1688.93 g/mol, XLogP of 3.75, 59 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(Z)-5-amino-6-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propylamino]hex-5-enoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid is sourced from PubChem (CID 129164192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).