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

C53H83N9O25S — CID 123248662

IUPAC5-[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
SMILESCC1(C)CC(n2c(O)cc(SCCC3OC3N3CCCN(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)N1O
InChIInChI=1S/C53H83N9O25S/c1-52(2)24-36(53(3,4)62(52)86)61-40(66)23-35(47(61)79)88-22-13-34-48(87-34)57-17-6-16-55(38(64)11-8-32(50(82)83)59(27-43(71)72)28-44(73)74)19-18-54(37(63)10-7-31(49(80)81)58(25-41(67)68)26-42(69)70)14-5-15-56(20-21-57)39(65)12-9-33(51(84)85)60(29-45(75)76)30-46(77)78/h23,31-34,36,38,48,64,66,79,86H,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)
InChIKeySMOIYWMHGFRRGP-UHFFFAOYSA-N
MW1278.35 g/mol
LogP-1.21
Rot. Bonds34

About 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

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 (PubChem CID 123248662) has the molecular formula C53H83N9O25S and a molecular weight of 1278.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID123248662
Molecular FormulaC53H83N9O25S
Molecular Weight1278.35 g/mol
Exact Mass1277.52
IUPAC Name5-[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
SMILESCC1(C)CC(n2c(O)cc(SCCC3OC3N3CCCN(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)N1O
InChIInChI=1S/C53H83N9O25S/c1-52(2)24-36(53(3,4)62(52)86)61-40(66)23-35(47(61)79)88-22-13-34-48(87-34)57-17-6-16-55(38(64)11-8-32(50(82)83)59(27-43(71)72)28-44(73)74)19-18-54(37(63)10-7-31(49(80)81)58(25-41(67)68)26-42(69)70)14-5-15-56(20-21-57)39(65)12-9-33(51(84)85)60(29-45(75)76)30-46(77)78/h23,31-34,36,38,48,64,66,79,86H,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)
InChIKeySMOIYWMHGFRRGP-UHFFFAOYSA-N
XLogP-1.21
TPSA494.14 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.35
LogP ≤ 5-1.21
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(n2c(O)cc(SCCC3OC3N3CCCN(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)N1O.
What is the InChIKey of 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?
The InChIKey is SMOIYWMHGFRRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H83N9O25S/c1-52(2)24-36(53(3,4)62(52)86)61-40(66)23-35(47(61)79)88-22-13-34-48(87-34)57-17-6-16-55(38(64)11-8-32(50(82)83)59(27-43(71)72)28-44(73)74)19-18-54(37(63)10-7-31(49(80)81)58(25-41(67)68)26-42(69)70)14-5-15-56(20-21-57)39(65)12-9-33(51(84)85)60(29-45(75)76)30-46(77)78/h23,31-34,36,38,48,64,66,79,86H,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-[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?
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 has a molecular weight of 1278.35 g/mol, XLogP of -1.21, 34 rotatable bonds, 13 hydrogen bond donors, and 24 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-[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 is sourced from PubChem (CID 123248662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).