2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium

C35H55BLuN8O12 — CID 166034858

IUPAC2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium
SMILESC[C@@H](NC(=O)c1ccc(NC(=O)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)N1CCC[C@H]1B(O)O.[Lu]
InChIInChI=1S/C35H55BN8O12.Lu/c1-25(35(54)44-12-4-5-28(44)36(55)56)38-34(53)26-7-9-27(10-8-26)39-29(45)6-2-3-11-37-30(46)21-40-13-15-41(22-31(47)48)17-19-43(24-33(51)52)20-18-42(16-14-40)23-32(49)50;/h7-10,25,28,55-56H,2-6,11-24H2,1H3,(H,37,46)(H,38,53)(H,39,45)(H,47,48)(H,49,50)(H,51,52);/t25-,28+;/m1./s1
InChIKeyFUWRSLBQRJPJDZ-AXRKSZSQSA-N
MW965.65 g/mol
LogP-2.49
Rot. Bonds18

About 2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium

2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium (PubChem CID 166034858) has the molecular formula C35H55BLuN8O12 and a molecular weight of 965.65 g/mol. Its IUPAC name is 2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium.

Molecular Properties

Compound Name2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium
PubChem CID166034858
Molecular FormulaC35H55BLuN8O12
Molecular Weight965.65 g/mol
Exact Mass965.34
IUPAC Name2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium
SMILESC[C@@H](NC(=O)c1ccc(NC(=O)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)N1CCC[C@H]1B(O)O.[Lu]
InChIInChI=1S/C35H55BN8O12.Lu/c1-25(35(54)44-12-4-5-28(44)36(55)56)38-34(53)26-7-9-27(10-8-26)39-29(45)6-2-3-11-37-30(46)21-40-13-15-41(22-31(47)48)17-19-43(24-33(51)52)20-18-42(16-14-40)23-32(49)50;/h7-10,25,28,55-56H,2-6,11-24H2,1H3,(H,37,46)(H,38,53)(H,39,45)(H,47,48)(H,49,50)(H,51,52);/t25-,28+;/m1./s1
InChIKeyFUWRSLBQRJPJDZ-AXRKSZSQSA-N
XLogP-2.49
TPSA272.93 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.65
LogP ≤ 5-2.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?
The IUPAC name of 2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium (CID 166034858) is 2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium.
What is the SMILES notation for 2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?
The canonical SMILES for 2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium is C[C@@H](NC(=O)c1ccc(NC(=O)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)N1CCC[C@H]1B(O)O.[Lu].
What is the InChIKey of 2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?
The InChIKey is FUWRSLBQRJPJDZ-AXRKSZSQSA-N. The full InChI is InChI=1S/C35H55BN8O12.Lu/c1-25(35(54)44-12-4-5-28(44)36(55)56)38-34(53)26-7-9-27(10-8-26)39-29(45)6-2-3-11-37-30(46)21-40-13-15-41(22-31(47)48)17-19-43(24-33(51)52)20-18-42(16-14-40)23-32(49)50;/h7-10,25,28,55-56H,2-6,11-24H2,1H3,(H,37,46)(H,38,53)(H,39,45)(H,47,48)(H,49,50)(H,51,52);/t25-,28+;/m1./s1.
What are the key properties of 2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?
2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium has a molecular weight of 965.65 g/mol, XLogP of -2.49, 18 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[5-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]anilino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium is sourced from PubChem (CID 166034858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).