(2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium

C29H39LuN9O4 — CID 176736669

IUPAC(2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium
SMILESC[C@H](C(=O)O)N1CCN2CCN([C@H](C)C(=O)O)CCN(CC1)Cc1cccc(n1)-c1cnnn1Cc1cccc(n1)C2.[Lu]
InChIInChI=1S/C29H39N9O4.Lu/c1-21(28(39)40)36-13-9-34-10-14-37(22(2)29(41)42)16-12-35(11-15-36)19-24-7-4-8-26(32-24)27-17-30-33-38(27)20-25-6-3-5-23(18-34)31-25;/h3-8,17,21-22H,9-16,18-20H2,1-2H3,(H,39,40)(H,41,42);/t21-,22-;/m1./s1
InChIKeyUDXMFFYLEPHKGR-HLUKFBSCSA-N
MW752.66 g/mol
LogP0.96
Rot. Bonds4

About (2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium

(2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium (PubChem CID 176736669) has the molecular formula C29H39LuN9O4 and a molecular weight of 752.66 g/mol. Its IUPAC name is (2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium.

Molecular Properties

Compound Name(2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium
PubChem CID176736669
Molecular FormulaC29H39LuN9O4
Molecular Weight752.66 g/mol
Exact Mass752.25
IUPAC Name(2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium
SMILESC[C@H](C(=O)O)N1CCN2CCN([C@H](C)C(=O)O)CCN(CC1)Cc1cccc(n1)-c1cnnn1Cc1cccc(n1)C2.[Lu]
InChIInChI=1S/C29H39N9O4.Lu/c1-21(28(39)40)36-13-9-34-10-14-37(22(2)29(41)42)16-12-35(11-15-36)19-24-7-4-8-26(32-24)27-17-30-33-38(27)20-25-6-3-5-23(18-34)31-25;/h3-8,17,21-22H,9-16,18-20H2,1-2H3,(H,39,40)(H,41,42);/t21-,22-;/m1./s1
InChIKeyUDXMFFYLEPHKGR-HLUKFBSCSA-N
XLogP0.96
TPSA144.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.66
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium with MolForge

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Related Compounds

2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc
CID 176736610
2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid
CID 176736603
2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
(2R)-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]propanoic acid
CID 124512132
8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid
CID 153491186
2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 62317788
(2R)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 94781788
(2R)-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 124691123
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]propanoic acid
CID 82167536
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 62317771

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium?
The IUPAC name of (2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium (CID 176736669) is (2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium.
What is the SMILES notation for (2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium?
The canonical SMILES for (2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium is C[C@H](C(=O)O)N1CCN2CCN([C@H](C)C(=O)O)CCN(CC1)Cc1cccc(n1)-c1cnnn1Cc1cccc(n1)C2.[Lu].
What is the InChIKey of (2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium?
The InChIKey is UDXMFFYLEPHKGR-HLUKFBSCSA-N. The full InChI is InChI=1S/C29H39N9O4.Lu/c1-21(28(39)40)36-13-9-34-10-14-37(22(2)29(41)42)16-12-35(11-15-36)19-24-7-4-8-26(32-24)27-17-30-33-38(27)20-25-6-3-5-23(18-34)31-25;/h3-8,17,21-22H,9-16,18-20H2,1-2H3,(H,39,40)(H,41,42);/t21-,22-;/m1./s1.
What are the key properties of (2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium?
(2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium has a molecular weight of 752.66 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium is sourced from PubChem (CID 176736669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).