2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid

C46H44N8O18 — CID 10396317

IUPAC2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(=O)O)CC(=O)NCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCNC(=O)CN(CCN(CC(=O)O)C(=O)O)CC(=O)O)C5=O
InChIInChI=1S/C46H44N8O18/c55-31(17-49(19-33(57)58)13-15-51(45(69)70)21-35(61)62)47-9-11-53-41(65)27-5-1-23-24-2-6-29-40-30(8-4-26(38(24)40)25-3-7-28(42(53)66)39(27)37(23)25)44(68)54(43(29)67)12-10-48-32(56)18-50(20-34(59)60)14-16-52(46(71)72)22-36(63)64/h1-8H,9-22H2,(H,47,55)(H,48,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)(H,71,72)
InChIKeyHKNJIJAQVGPADQ-UHFFFAOYSA-N
MW996.90 g/mol
LogP0.06
Rot. Bonds24

About 2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid

2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 10396317) has the molecular formula C46H44N8O18 and a molecular weight of 996.90 g/mol. Its IUPAC name is 2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid
PubChem CID10396317
Molecular FormulaC46H44N8O18
Molecular Weight996.90 g/mol
Exact Mass996.28
IUPAC Name2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(=O)O)CC(=O)NCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCNC(=O)CN(CCN(CC(=O)O)C(=O)O)CC(=O)O)C5=O
InChIInChI=1S/C46H44N8O18/c55-31(17-49(19-33(57)58)13-15-51(45(69)70)21-35(61)62)47-9-11-53-41(65)27-5-1-23-24-2-6-29-40-30(8-4-26(38(24)40)25-3-7-28(42(53)66)39(27)37(23)25)44(68)54(43(29)67)12-10-48-32(56)18-50(20-34(59)60)14-16-52(46(71)72)22-36(63)64/h1-8H,9-22H2,(H,47,55)(H,48,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)(H,71,72)
InChIKeyHKNJIJAQVGPADQ-UHFFFAOYSA-N
XLogP0.06
TPSA369.72 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.90
LogP ≤ 50.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 170689430
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 10206046
7,18-bis[3-[bis(2-hydroxyethyl)amino]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 176858068
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]amino]acetic acid
CID 146388911
2-[2-[carboxymethyl-[2-(diethylamino)ethylcarbamoyl]amino]ethyl-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]amino]acetic acid
CID 24861222
7-[2-(2-hydroxyethylamino)ethyl]-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 22085409
7,18-bis[3-(dimethylamino)propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 3555371
7,18-diheptyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;ethane
CID 156899689
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 146322844
16-[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 85470102
2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium
CID 122228087
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 135234416

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid (CID 10396317) is 2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)C(=O)O)CC(=O)NCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCNC(=O)CN(CCN(CC(=O)O)C(=O)O)CC(=O)O)C5=O.
What is the InChIKey of 2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is HKNJIJAQVGPADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N8O18/c55-31(17-49(19-33(57)58)13-15-51(45(69)70)21-35(61)62)47-9-11-53-41(65)27-5-1-23-24-2-6-29-40-30(8-4-26(38(24)40)25-3-7-28(42(53)66)39(27)37(23)25)44(68)54(43(29)67)12-10-48-32(56)18-50(20-34(59)60)14-16-52(46(71)72)22-36(63)64/h1-8H,9-22H2,(H,47,55)(H,48,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,69,70)(H,71,72).
What are the key properties of 2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid?
2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 996.90 g/mol, XLogP of 0.06, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 10396317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).