(2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid

C45H67N7O22P2 — CID 126492926

IUPAC(2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NC(P(=O)(O)O)P(=O)(O)O)ccc2O)CC(=O)O)c1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C45H67N7O22P2/c53-28-74-39(50-44(67)48-33(43(65)66)12-17-40(59)60)7-3-5-19-46-36(56)6-2-1-4-18-47-37(57)15-10-29-8-13-34(54)31(22-29)24-51(26-41(61)62)20-21-52(27-42(63)64)25-32-23-30(9-14-35(32)55)11-16-38(58)49-45(75(68,69)70)76(71,72)73/h8-9,13-14,22-23,28,33,39,45,54-55H,1-7,10-12,15-21,24-27H2,(H,46,56)(H,47,57)(H,49,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,48,50,67)(H2,68,69,70)(H2,71,72,73)/t33-,39+/m0/s1
InChIKeyMZCGGDBMMQDFLV-XPNCQOHCSA-N
MW1120.01 g/mol
LogP0.27
Rot. Bonds39

About (2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 126492926) has the molecular formula C45H67N7O22P2 and a molecular weight of 1120.01 g/mol. Its IUPAC name is (2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid
PubChem CID126492926
Molecular FormulaC45H67N7O22P2
Molecular Weight1120.01 g/mol
Exact Mass1119.38
IUPAC Name(2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NC(P(=O)(O)O)P(=O)(O)O)ccc2O)CC(=O)O)c1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C45H67N7O22P2/c53-28-74-39(50-44(67)48-33(43(65)66)12-17-40(59)60)7-3-5-19-46-36(56)6-2-1-4-18-47-37(57)15-10-29-8-13-34(54)31(22-29)24-51(26-41(61)62)20-21-52(27-42(63)64)25-32-23-30(9-14-35(32)55)11-16-38(58)49-45(75(68,69)70)76(71,72)73/h8-9,13-14,22-23,28,33,39,45,54-55H,1-7,10-12,15-21,24-27H2,(H,46,56)(H,47,57)(H,49,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,48,50,67)(H2,68,69,70)(H2,71,72,73)/t33-,39+/m0/s1
InChIKeyMZCGGDBMMQDFLV-XPNCQOHCSA-N
XLogP0.27
TPSA465.93 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.01
LogP ≤ 50.27
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 72661572
3-[6-[[2-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid
CID 145346592
3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid
CID 145346586
2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 118030009
(2R)-2-[[(1S)-1-formyloxy-5-[(4-methylphenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]pentyl]carbamoylamino]pentanoic acid;lutetium(3+)
CID 157293805
(2R)-2-[[(1R)-1-carboxy-5-[[4-[[5-[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]pentanoylamino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130470776
2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301
3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 129093134
1-[[(1S)-1-carboxy-5-[[1-[[2-[4-[(2R)-2-carboxy-2-[[2-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-2-phenylcyclopropanecarbonyl]amino]pentyl]carbamoylamino]cyclopropane-1,2-dicarboxylic acid
CID 163410849
(4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid
CID 171057519
6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 88967698
ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 130176741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid (CID 126492926) is (2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid is O=CO[C@H](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NC(P(=O)(O)O)P(=O)(O)O)ccc2O)CC(=O)O)c1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is MZCGGDBMMQDFLV-XPNCQOHCSA-N. The full InChI is InChI=1S/C45H67N7O22P2/c53-28-74-39(50-44(67)48-33(43(65)66)12-17-40(59)60)7-3-5-19-46-36(56)6-2-1-4-18-47-37(57)15-10-29-8-13-34(54)31(22-29)24-51(26-41(61)62)20-21-52(27-42(63)64)25-32-23-30(9-14-35(32)55)11-16-38(58)49-45(75(68,69)70)76(71,72)73/h8-9,13-14,22-23,28,33,39,45,54-55H,1-7,10-12,15-21,24-27H2,(H,46,56)(H,47,57)(H,49,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,48,50,67)(H2,68,69,70)(H2,71,72,73)/t33-,39+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1120.01 g/mol, XLogP of 0.27, 39 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 126492926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).