(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium

C58H87LuN9O14S-4 — CID 162301146

IUPAC(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium
SMILES[CH2-]CN1CCN(C[CH-]OO)CCN(C[CH2-])[C@@H](Cc2ccc(NC(=S)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)CN(C[CH2-])CC1.[Lu]
InChIInChI=1S/C58H87N9O14S.Lu/c1-4-64-30-32-65(5-2)41-46(67(6-3)35-34-66(33-31-64)36-37-81-80)39-43-21-23-45(24-22-43)60-52(82)20-13-8-7-12-19-51(69)61-47(25-27-53(70)71)50(68)40-44(38-42-16-10-9-11-17-42)55(74)59-29-15-14-18-48(56(75)76)62-58(79)63-49(57(77)78)26-28-54(72)73;/h9-11,16-17,21-24,37,44,46-49,80H,1-8,12-15,18-20,25-36,38-41H2,(H,59,74)(H,60,82)(H,61,69)(H,70,71)(H,72,73)(H,75,76)(H,77,78)(H2,62,63,79);/q-4;/t44-,46+,47+,48+,49+;/m1./s1
InChIKeyHIZRNTWRMPYTIZ-HIEODECKSA-N
MW1341.42 g/mol
LogP4.58
Rot. Bonds38

About (2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium

(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium (PubChem CID 162301146) has the molecular formula C58H87LuN9O14S-4 and a molecular weight of 1341.42 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium
PubChem CID162301146
Molecular FormulaC58H87LuN9O14S-4
Molecular Weight1341.42 g/mol
Exact Mass1340.55
IUPAC Name(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium
SMILES[CH2-]CN1CCN(C[CH-]OO)CCN(C[CH2-])[C@@H](Cc2ccc(NC(=S)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)CN(C[CH2-])CC1.[Lu]
InChIInChI=1S/C58H87N9O14S.Lu/c1-4-64-30-32-65(5-2)41-46(67(6-3)35-34-66(33-31-64)36-37-81-80)39-43-21-23-45(24-22-43)60-52(82)20-13-8-7-12-19-51(69)61-47(25-27-53(70)71)50(68)40-44(38-42-16-10-9-11-17-42)55(74)59-29-15-14-18-48(56(75)76)62-58(79)63-49(57(77)78)26-28-54(72)73;/h9-11,16-17,21-24,37,44,46-49,80H,1-8,12-15,18-20,25-36,38-41H2,(H,59,74)(H,60,82)(H,61,69)(H,70,71)(H,72,73)(H,75,76)(H,77,78)(H2,62,63,79);/q-4;/t44-,46+,47+,48+,49+;/m1./s1
InChIKeyHIZRNTWRMPYTIZ-HIEODECKSA-N
XLogP4.58
TPSA320.05 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.42
LogP ≤ 54.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium?
The IUPAC name of (2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium (CID 162301146) is (2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium?
The canonical SMILES for (2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium is [CH2-]CN1CCN(C[CH-]OO)CCN(C[CH2-])[C@@H](Cc2ccc(NC(=S)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)CN(C[CH2-])CC1.[Lu].
What is the InChIKey of (2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium?
The InChIKey is HIZRNTWRMPYTIZ-HIEODECKSA-N. The full InChI is InChI=1S/C58H87N9O14S.Lu/c1-4-64-30-32-65(5-2)41-46(67(6-3)35-34-66(33-31-64)36-37-81-80)39-43-21-23-45(24-22-43)60-52(82)20-13-8-7-12-19-51(69)61-47(25-27-53(70)71)50(68)40-44(38-42-16-10-9-11-17-42)55(74)59-29-15-14-18-48(56(75)76)62-58(79)63-49(57(77)78)26-28-54(72)73;/h9-11,16-17,21-24,37,44,46-49,80H,1-8,12-15,18-20,25-36,38-41H2,(H,59,74)(H,60,82)(H,61,69)(H,70,71)(H,72,73)(H,75,76)(H,77,78)(H2,62,63,79);/q-4;/t44-,46+,47+,48+,49+;/m1./s1.
What are the key properties of (2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium?
(2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium has a molecular weight of 1341.42 g/mol, XLogP of 4.58, 38 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[(2R,5S)-2-benzyl-7-carboxy-4-oxo-5-[[8-sulfanylidene-8-[4-[[(2S)-1,4,7-tri(ethyl)-10-(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]octanoyl]amino]heptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium is sourced from PubChem (CID 162301146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).