2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C57H75N9O15S — CID 46179641

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=CCCCCCCCCCCNC(=O)C(CCCCNC(=O)CCN=S=C=Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C57H75N9O15S/c67-31-11-7-5-3-1-2-4-6-9-21-59-55(78)47(62-51(71)35-63-23-25-64(36-52(72)73)27-29-66(38-54(76)77)30-28-65(26-24-63)37-53(74)75)12-8-10-20-58-50(70)19-22-61-82-39-60-40-13-16-44-43(32-40)56(79)81-57(44)45-17-14-41(68)33-48(45)80-49-34-42(69)15-18-46(49)57/h13-18,31-34,47,68-69H,1-12,19-30,35-38H2,(H,58,70)(H,59,78)(H,62,71)(H,72,73)(H,74,75)(H,76,77)
InChIKeyQOHMGSSQRAYDRE-UHFFFAOYSA-N
MW1158.34 g/mol
LogP3.93
Rot. Bonds30

About 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 46179641) has the molecular formula C57H75N9O15S and a molecular weight of 1158.34 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID46179641
Molecular FormulaC57H75N9O15S
Molecular Weight1158.34 g/mol
Exact Mass1157.51
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=CCCCCCCCCCCNC(=O)C(CCCCNC(=O)CCN=S=C=Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C57H75N9O15S/c67-31-11-7-5-3-1-2-4-6-9-21-59-55(78)47(62-51(71)35-63-23-25-64(36-52(72)73)27-29-66(38-54(76)77)30-28-65(26-24-63)37-53(74)75)12-8-10-20-58-50(70)19-22-61-82-39-60-40-13-16-44-43(32-40)56(79)81-57(44)45-17-14-41(68)33-48(45)80-49-34-42(69)15-18-46(49)57/h13-18,31-34,47,68-69H,1-12,19-30,35-38H2,(H,58,70)(H,59,78)(H,62,71)(H,72,73)(H,74,75)(H,76,77)
InChIKeyQOHMGSSQRAYDRE-UHFFFAOYSA-N
XLogP3.93
TPSA329.94 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.34
LogP ≤ 53.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 46179641) is 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=CCCCCCCCCCCNC(=O)C(CCCCNC(=O)CCN=S=C=Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QOHMGSSQRAYDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H75N9O15S/c67-31-11-7-5-3-1-2-4-6-9-21-59-55(78)47(62-51(71)35-63-23-25-64(36-52(72)73)27-29-66(38-54(76)77)30-28-65(26-24-63)37-53(74)75)12-8-10-20-58-50(70)19-22-61-82-39-60-40-13-16-44-43(32-40)56(79)81-57(44)45-17-14-41(68)33-48(45)80-49-34-42(69)15-18-46(49)57/h13-18,31-34,47,68-69H,1-12,19-30,35-38H2,(H,58,70)(H,59,78)(H,62,71)(H,72,73)(H,74,75)(H,76,77).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1158.34 g/mol, XLogP of 3.93, 30 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 46179641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).