5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid

C52H83N9O24S — CID 123328803

IUPAC5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid
SMILESCC1(C)CC(n2c(O)cc(SCCC(O)N3CCCN(C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CC3)c2O)C(C)(C)N1
InChIInChI=1S/C52H83N9O24S/c1-51(2)24-35(52(3,4)53-51)61-40(66)23-34(47(61)79)86-22-13-39(65)57-17-6-16-55(37(63)11-8-32(49(82)83)59(27-43(71)72)28-44(73)74)19-18-54(36(62)10-7-31(48(80)81)58(25-41(67)68)26-42(69)70)14-5-15-56(20-21-57)38(64)12-9-33(50(84)85)60(29-45(75)76)30-46(77)78/h23,31-33,35,37,39,53,63,65-66,79H,5-22,24-30H2,1-4H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,80,81)(H,82,83)(H,84,85)
InChIKeyUSJLAKDXCUERNM-UHFFFAOYSA-N
MW1250.34 g/mol
LogP-1.72
Rot. Bonds34

About 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid

5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid (PubChem CID 123328803) has the molecular formula C52H83N9O24S and a molecular weight of 1250.34 g/mol. Its IUPAC name is 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid.

Molecular Properties

Compound Name5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid
PubChem CID123328803
Molecular FormulaC52H83N9O24S
Molecular Weight1250.34 g/mol
Exact Mass1249.53
IUPAC Name5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid
SMILESCC1(C)CC(n2c(O)cc(SCCC(O)N3CCCN(C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CC3)c2O)C(C)(C)N1
InChIInChI=1S/C52H83N9O24S/c1-51(2)24-35(52(3,4)53-51)61-40(66)23-34(47(61)79)86-22-13-39(65)57-17-6-16-55(37(63)11-8-32(49(82)83)59(27-43(71)72)28-44(73)74)19-18-54(36(62)10-7-31(48(80)81)58(25-41(67)68)26-42(69)70)14-5-15-56(20-21-57)38(64)12-9-33(50(84)85)60(29-45(75)76)30-46(77)78/h23,31-33,35,37,39,53,63,65-66,79H,5-22,24-30H2,1-4H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,80,81)(H,82,83)(H,84,85)
InChIKeyUSJLAKDXCUERNM-UHFFFAOYSA-N
XLogP-1.72
TPSA490.40 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.34
LogP ≤ 5-1.72
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Analyze 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid with MolForge

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Related Compounds

2-Amino-5-[[1-(carboxymethylamino)-3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57167259
6-[4-[3-[2-[Bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid
CID 91190527
2-[4-(Carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid
CID 91467298
5-[4,8-Bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2-[2,5-dihydroxy-1-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanylethyl]oxiran-2-yl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid
CID 123248662
2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide
CID 123591936
2-[4-[2-[2-[3-[6-(5-Aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123704197
2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide
CID 123844561
2-Amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 123890111
5-[4,11-Bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-8-[3-[2-[2,5-dihydroxy-1-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanylethyl]oxiran-2-yl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2,2-dihydroxyethyl)amino]-5-oxopentanoic acid
CID 123932564

Frequently Asked Questions

What is the IUPAC name of 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid?
The IUPAC name of 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid (CID 123328803) is 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid.
What is the SMILES notation for 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid?
The canonical SMILES for 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid is CC1(C)CC(n2c(O)cc(SCCC(O)N3CCCN(C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCCN(C(=O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O)CC3)c2O)C(C)(C)N1.
What is the InChIKey of 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid?
The InChIKey is USJLAKDXCUERNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H83N9O24S/c1-51(2)24-35(52(3,4)53-51)61-40(66)23-34(47(61)79)86-22-13-39(65)57-17-6-16-55(37(63)11-8-32(49(82)83)59(27-43(71)72)28-44(73)74)19-18-54(36(62)10-7-31(48(80)81)58(25-41(67)68)26-42(69)70)14-5-15-56(20-21-57)38(64)12-9-33(50(84)85)60(29-45(75)76)30-46(77)78/h23,31-33,35,37,39,53,63,65-66,79H,5-22,24-30H2,1-4H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,80,81)(H,82,83)(H,84,85).
What are the key properties of 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid?
5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid has a molecular weight of 1250.34 g/mol, XLogP of -1.72, 34 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-[3-[2,5-dihydroxy-1-(2,2,5,5-tetramethylpyrrolidin-3-yl)pyrrol-3-yl]sulfanyl-1-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-hydroxypentanoic acid is sourced from PubChem (CID 123328803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).