1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide

C55H60N10O6S2 — CID 167133021

IUPAC1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)SCCCCCNC(=O)c1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
InChIInChI=1S/C55H60N10O6S2/c1-33(36-16-18-37(19-17-36)49-34(2)60-32-72-49)61-53(70)47-27-42(67)30-65(47)54(71)50(62-35(3)66)55(4,5)73-25-10-6-9-24-56-51(68)38-20-22-39(23-21-38)52(69)64-41-13-11-12-40(26-41)63-48-28-46(58-31-59-48)44-29-57-45-15-8-7-14-43(44)45/h7-8,11-23,26,28-29,31-33,42,47,50,57,67H,6,9-10,24-25,27,30H2,1-5H3,(H,56,68)(H,61,70)(H,62,66)(H,64,69)(H,58,59,63)/t33-,42+,47-,50+/m0/s1
InChIKeySBIMQAOXLYNYRP-KELVZPCWSA-N
MW1021.28 g/mol
LogP8.81
Rot. Bonds20

About 1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide

1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 167133021) has the molecular formula C55H60N10O6S2 and a molecular weight of 1021.28 g/mol. Its IUPAC name is 1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide
PubChem CID167133021
Molecular FormulaC55H60N10O6S2
Molecular Weight1021.28 g/mol
Exact Mass1020.41
IUPAC Name1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)SCCCCCNC(=O)c1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
InChIInChI=1S/C55H60N10O6S2/c1-33(36-16-18-37(19-17-36)49-34(2)60-32-72-49)61-53(70)47-27-42(67)30-65(47)54(71)50(62-35(3)66)55(4,5)73-25-10-6-9-24-56-51(68)38-20-22-39(23-21-38)52(69)64-41-13-11-12-40(26-41)63-48-28-46(58-31-59-48)44-29-57-45-15-8-7-14-43(44)45/h7-8,11-23,26,28-29,31-33,42,47,50,57,67H,6,9-10,24-25,27,30H2,1-5H3,(H,56,68)(H,61,70)(H,62,66)(H,64,69)(H,58,59,63)/t33-,42+,47-,50+/m0/s1
InChIKeySBIMQAOXLYNYRP-KELVZPCWSA-N
XLogP8.81
TPSA223.43 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001021.28
LogP ≤ 58.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide (CID 167133021) is 1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)SCCCCCNC(=O)c1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1.
What is the InChIKey of 1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is SBIMQAOXLYNYRP-KELVZPCWSA-N. The full InChI is InChI=1S/C55H60N10O6S2/c1-33(36-16-18-37(19-17-36)49-34(2)60-32-72-49)61-53(70)47-27-42(67)30-65(47)54(71)50(62-35(3)66)55(4,5)73-25-10-6-9-24-56-51(68)38-20-22-39(23-21-38)52(69)64-41-13-11-12-40(26-41)63-48-28-46(58-31-59-48)44-29-57-45-15-8-7-14-43(44)45/h7-8,11-23,26,28-29,31-33,42,47,50,57,67H,6,9-10,24-25,27,30H2,1-5H3,(H,56,68)(H,61,70)(H,62,66)(H,64,69)(H,58,59,63)/t33-,42+,47-,50+/m0/s1.
What are the key properties of 1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?
1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 1021.28 g/mol, XLogP of 8.81, 20 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[(3R)-3-acetamido-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylpentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 167133021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).