5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C52H73ClN8O20 — CID 146464498

IUPAC5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1OCCOCCOCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C52H73ClN8O20/c1-35-30-61(31-38-39(53)6-3-7-42(38)80-23-20-63)50(73)48(56-52(76)55-40(29-44(65)66)36-4-2-5-37(28-36)79-22-19-62)49(35)81-27-26-78-25-24-77-21-10-54-43(64)9-8-41(51(74)75)60-17-15-58(33-46(69)70)13-11-57(32-45(67)68)12-14-59(16-18-60)34-47(71)72/h2-7,28,30,40-41,62-63H,8-27,29,31-34H2,1H3,(H,54,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,74,75)(H2,55,56,76)/t40-,41?/m0/s1
InChIKeySNKCBTVIQYAOAN-KCXVWBLISA-N
MW1165.64 g/mol
LogP0.18
Rot. Bonds34

About 5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 146464498) has the molecular formula C52H73ClN8O20 and a molecular weight of 1165.64 g/mol. Its IUPAC name is 5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID146464498
Molecular FormulaC52H73ClN8O20
Molecular Weight1165.64 g/mol
Exact Mass1164.46
IUPAC Name5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1OCCOCCOCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C52H73ClN8O20/c1-35-30-61(31-38-39(53)6-3-7-42(38)80-23-20-63)50(73)48(56-52(76)55-40(29-44(65)66)36-4-2-5-37(28-36)79-22-19-62)49(35)81-27-26-78-25-24-77-21-10-54-43(64)9-8-41(51(74)75)60-17-15-58(33-46(69)70)13-11-57(32-45(67)68)12-14-59(16-18-60)34-47(71)72/h2-7,28,30,40-41,62-63H,8-27,29,31-34H2,1H3,(H,54,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,74,75)(H2,55,56,76)/t40-,41?/m0/s1
InChIKeySNKCBTVIQYAOAN-KCXVWBLISA-N
XLogP0.18
TPSA378.30 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.64
LogP ≤ 50.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid with MolForge

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Related Compounds

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxopyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 66768326
(3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxopyridin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 66768519
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxopyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 66768670
3-[[5-Chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 54703646
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid
CID 54714486
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 58767964
ethyl (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoate
CID 58767966
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 60054259
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 60054263
ethyl (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoate
CID 60054272
ethyl (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoate
CID 60054286
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
CID 66768036

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of 5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 146464498) is 5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for 5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is Cc1cn(Cc2c(Cl)cccc2OCCO)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCCO)c2)c1OCCOCCOCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is SNKCBTVIQYAOAN-KCXVWBLISA-N. The full InChI is InChI=1S/C52H73ClN8O20/c1-35-30-61(31-38-39(53)6-3-7-42(38)80-23-20-63)50(73)48(56-52(76)55-40(29-44(65)66)36-4-2-5-37(28-36)79-22-19-62)49(35)81-27-26-78-25-24-77-21-10-54-43(64)9-8-41(51(74)75)60-17-15-58(33-46(69)70)13-11-57(32-45(67)68)12-14-59(16-18-60)34-47(71)72/h2-7,28,30,40-41,62-63H,8-27,29,31-34H2,1H3,(H,54,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,74,75)(H2,55,56,76)/t40-,41?/m0/s1.
What are the key properties of 5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 1165.64 g/mol, XLogP of 0.18, 34 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[[3-[[(1S)-2-carboxy-1-[3-(2-hydroxyethoxy)phenyl]ethyl]carbamoylamino]-1-[[2-chloro-6-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxo-4-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 146464498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).