(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium — IUPAC name, SMILES, InChIKey & properties

Name: (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium

(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium (PubChem CID 156683334) has the molecular formula C59H84LuN14O20 and a molecular weight of 1484.37 g/mol. Its IUPAC name is (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium.

Molecular Properties

Compound Name	(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium
PubChem CID	156683334
Molecular Formula	C59H84LuN14O20
Molecular Weight	1484.37 g/mol
Exact Mass	1483.54
IUPAC Name	(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium
SMILES	CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)cc1.[Lu]
InChI	InChI=1S/C59H84N14O20.Lu/c1-4-60-59(93)55-66-65-54(40-29-39(36(2)3)44(74)30-45(40)75)73(55)38-7-5-37(6-8-38)31-67-25-27-72(28-26-67)47(77)15-16-61-56(90)41(9-12-48(78)79)63-58(92)43(11-14-50(82)83)64-57(91)42(10-13-49(80)81)62-46(76)32-68-17-19-69(33-51(84)85)21-23-71(35-53(88)89)24-22-70(20-18-68)34-52(86)87;/h5-8,29-30,36,41-43,74-75H,4,9-28,31-35H2,1-3H3,(H,60,93)(H,61,90)(H,62,76)(H,63,92)(H,64,91)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89);/t41-,42-,43-;/m1./s1
InChIKey	AROBYDROKPETNX-QZYCRTDUSA-N
XLogP	-2.11
TPSA	476.98 Å²
H-Bond Donors	13
H-Bond Acceptors	22
Rotatable Bonds	33
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1484.37
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Analyze (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium?

The IUPAC name of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium (CID 156683334) is (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium.

What is the SMILES notation for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium?

The canonical SMILES for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)cc1.[Lu].

What is the InChIKey of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium?

The InChIKey is AROBYDROKPETNX-QZYCRTDUSA-N. The full InChI is InChI=1S/C59H84N14O20.Lu/c1-4-60-59(93)55-66-65-54(40-29-39(36(2)3)44(74)30-45(40)75)73(55)38-7-5-37(6-8-38)31-67-25-27-72(28-26-67)47(77)15-16-61-56(90)41(9-12-48(78)79)63-58(92)43(11-14-50(82)83)64-57(91)42(10-13-49(80)81)62-46(76)32-68-17-19-69(33-51(84)85)21-23-71(35-53(88)89)24-22-70(20-18-68)34-52(86)87;/h5-8,29-30,36,41-43,74-75H,4,9-28,31-35H2,1-3H3,(H,60,93)(H,61,90)(H,62,76)(H,63,92)(H,64,91)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89);/t41-,42-,43-;/m1./s1.

What are the key properties of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium?

Where does this data come from?

All data for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium is sourced from PubChem (CID 156683334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).