3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate

C37H45N7O16S2 — CID 172936995

IUPAC3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate
SMILESNCC(=O)NCC(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)c1ccc(-c2c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc3c(S(=O)(=O)[O-])c(N)ccc23)c(C(=O)O)c1
InChIInChI=1S/C37H45N7O16S2/c38-18-28(45)43-20-30(47)44-19-29(46)41-9-1-11-57-13-15-59-16-14-58-12-2-10-42-36(48)21-3-4-22(25(17-21)37(49)50)31-23-5-7-26(39)34(61(51,52)53)32(23)60-33-24(31)6-8-27(40)35(33)62(54,55)56/h3-8,17,39H,1-2,9-16,18-20,38,40H2,(H,41,46)(H,42,48)(H,43,45)(H,44,47)(H,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyNNKYTZSXDDDHPT-UHFFFAOYSA-N
MW907.93 g/mol
LogP-2.84
Rot. Bonds24

About 3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate

3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate (PubChem CID 172936995) has the molecular formula C37H45N7O16S2 and a molecular weight of 907.93 g/mol. Its IUPAC name is 3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate.

Molecular Properties

Compound Name3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate
PubChem CID172936995
Molecular FormulaC37H45N7O16S2
Molecular Weight907.93 g/mol
Exact Mass907.24
IUPAC Name3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate
SMILESNCC(=O)NCC(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)c1ccc(-c2c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc3c(S(=O)(=O)[O-])c(N)ccc23)c(C(=O)O)c1
InChIInChI=1S/C37H45N7O16S2/c38-18-28(45)43-20-30(47)44-19-29(46)41-9-1-11-57-13-15-59-16-14-58-12-2-10-42-36(48)21-3-4-22(25(17-21)37(49)50)31-23-5-7-26(39)34(61(51,52)53)32(23)60-33-24(31)6-8-27(40)35(33)62(54,55)56/h3-8,17,39H,1-2,9-16,18-20,38,40H2,(H,41,46)(H,42,48)(H,43,45)(H,44,47)(H,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyNNKYTZSXDDDHPT-UHFFFAOYSA-N
XLogP-2.84
TPSA383.73 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.93
LogP ≤ 5-2.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate with MolForge

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Related Compounds

3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CID 172937375
3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CID 164577302
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate
CID 155920638
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)
CID 146673049
[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate
CID 158723642
[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 102227067
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
CID 170656068
CID 170656068
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate
CID 59347941
[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 170539860

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate?
The IUPAC name of 3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate (CID 172936995) is 3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate.
What is the SMILES notation for 3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate?
The canonical SMILES for 3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate is NCC(=O)NCC(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)c1ccc(-c2c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc3c(S(=O)(=O)[O-])c(N)ccc23)c(C(=O)O)c1.
What is the InChIKey of 3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate?
The InChIKey is NNKYTZSXDDDHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N7O16S2/c38-18-28(45)43-20-30(47)44-19-29(46)41-9-1-11-57-13-15-59-16-14-58-12-2-10-42-36(48)21-3-4-22(25(17-21)37(49)50)31-23-5-7-26(39)34(61(51,52)53)32(23)60-33-24(31)6-8-27(40)35(33)62(54,55)56/h3-8,17,39H,1-2,9-16,18-20,38,40H2,(H,41,46)(H,42,48)(H,43,45)(H,44,47)(H,49,50)(H,51,52,53)(H,54,55,56).
What are the key properties of 3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate?
3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate has a molecular weight of 907.93 g/mol, XLogP of -2.84, 24 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate is sourced from PubChem (CID 172936995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).