2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid

C62H58N8O14S — CID 169214395

IUPAC2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid
SMILESCCc1c(-c2cncc(C(C)c3ccc(C(=O)Nc4ccc(=O)n(CC(=O)O)c4)cc3-c3ccccc3)c2)cc(C(=O)Nc2ccc(=O)n(CC(=O)O)c2)cc1N(CCC(=O)Nc1ccc(=O)n(CC(=O)O)c1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C62H58N8O14S/c1-5-49-52(44-25-43(29-63-30-44)38(4)50-19-13-41(26-51(50)40-9-7-6-8-10-40)61(81)65-46-15-21-56(73)68(32-46)35-59(77)78)27-42(62(82)66-47-16-22-57(74)69(33-47)36-60(79)80)28-53(49)70(85(83,84)48-17-11-39(12-18-48)37(2)3)24-23-54(71)64-45-14-20-55(72)67(31-45)34-58(75)76/h6-22,25-33,37-38H,5,23-24,34-36H2,1-4H3,(H,64,71)(H,65,81)(H,66,82)(H,75,76)(H,77,78)(H,79,80)
InChIKeyPKSNXGBWKKMQHD-UHFFFAOYSA-N
MW1171.25 g/mol
LogP7.72
Rot. Bonds23

About 2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid

2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 169214395) has the molecular formula C62H58N8O14S and a molecular weight of 1171.25 g/mol. Its IUPAC name is 2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid
PubChem CID169214395
Molecular FormulaC62H58N8O14S
Molecular Weight1171.25 g/mol
Exact Mass1170.38
IUPAC Name2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid
SMILESCCc1c(-c2cncc(C(C)c3ccc(C(=O)Nc4ccc(=O)n(CC(=O)O)c4)cc3-c3ccccc3)c2)cc(C(=O)Nc2ccc(=O)n(CC(=O)O)c2)cc1N(CCC(=O)Nc1ccc(=O)n(CC(=O)O)c1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C62H58N8O14S/c1-5-49-52(44-25-43(29-63-30-44)38(4)50-19-13-41(26-51(50)40-9-7-6-8-10-40)61(81)65-46-15-21-56(73)68(32-46)35-59(77)78)27-42(62(82)66-47-16-22-57(74)69(33-47)36-60(79)80)28-53(49)70(85(83,84)48-17-11-39(12-18-48)37(2)3)24-23-54(71)64-45-14-20-55(72)67(31-45)34-58(75)76/h6-22,25-33,37-38H,5,23-24,34-36H2,1-4H3,(H,64,71)(H,65,81)(H,66,82)(H,75,76)(H,77,78)(H,79,80)
InChIKeyPKSNXGBWKKMQHD-UHFFFAOYSA-N
XLogP7.72
TPSA315.47 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001171.25
LogP ≤ 57.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid (CID 169214395) is 2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid is CCc1c(-c2cncc(C(C)c3ccc(C(=O)Nc4ccc(=O)n(CC(=O)O)c4)cc3-c3ccccc3)c2)cc(C(=O)Nc2ccc(=O)n(CC(=O)O)c2)cc1N(CCC(=O)Nc1ccc(=O)n(CC(=O)O)c1)S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is PKSNXGBWKKMQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58N8O14S/c1-5-49-52(44-25-43(29-63-30-44)38(4)50-19-13-41(26-51(50)40-9-7-6-8-10-40)61(81)65-46-15-21-56(73)68(32-46)35-59(77)78)27-42(62(82)66-47-16-22-57(74)69(33-47)36-60(79)80)28-53(49)70(85(83,84)48-17-11-39(12-18-48)37(2)3)24-23-54(71)64-45-14-20-55(72)67(31-45)34-58(75)76/h6-22,25-33,37-38H,5,23-24,34-36H2,1-4H3,(H,64,71)(H,65,81)(H,66,82)(H,75,76)(H,77,78)(H,79,80).
What are the key properties of 2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid?
2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 1171.25 g/mol, XLogP of 7.72, 23 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 169214395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).