4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide

C49H51N9O5S — CID 155064598

IUPAC4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide
SMILES[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NC(=O)N1CCC(CCn2ccc3cc(N(C(N)=O)/C(=N/[H])c4cc(C(C)C)c(O)cc4O)ccc32)CC1
InChIInChI=1S/C49H51N9O5S/c1-30(2)38-28-39(44(60)29-43(38)59)46(51)58(48(52)62)34-12-16-42-32(26-34)20-25-56(42)22-17-31-18-23-57(24-19-31)49(63)55-41-27-35(64-45-10-5-4-9-37(45)47(61)53-3)13-14-36(41)40(50)15-11-33-8-6-7-21-54-33/h4-16,20-21,25-31,50-51,59-60H,17-19,22-24H2,1-3H3,(H2,52,62)(H,53,61)(H,55,63)/b15-11+,50-40+,51-46+
InChIKeyAJSHRAOFGRFFAB-JFVWPZGNSA-N
MW878.07 g/mol
LogP9.41
Rot. Bonds13

About 4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide

4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide (PubChem CID 155064598) has the molecular formula C49H51N9O5S and a molecular weight of 878.07 g/mol. Its IUPAC name is 4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide
PubChem CID155064598
Molecular FormulaC49H51N9O5S
Molecular Weight878.07 g/mol
Exact Mass877.37
IUPAC Name4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide
SMILES[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NC(=O)N1CCC(CCn2ccc3cc(N(C(N)=O)/C(=N/[H])c4cc(C(C)C)c(O)cc4O)ccc32)CC1
InChIInChI=1S/C49H51N9O5S/c1-30(2)38-28-39(44(60)29-43(38)59)46(51)58(48(52)62)34-12-16-42-32(26-34)20-25-56(42)22-17-31-18-23-57(24-19-31)49(63)55-41-27-35(64-45-10-5-4-9-37(45)47(61)53-3)13-14-36(41)40(50)15-11-33-8-6-7-21-54-33/h4-16,20-21,25-31,50-51,59-60H,17-19,22-24H2,1-3H3,(H2,52,62)(H,53,61)(H,55,63)/b15-11+,50-40+,51-46+
InChIKeyAJSHRAOFGRFFAB-JFVWPZGNSA-N
XLogP9.41
TPSA213.75 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.07
LogP ≤ 59.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide (CID 155064598) is 4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide is [H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NC(=O)N1CCC(CCn2ccc3cc(N(C(N)=O)/C(=N/[H])c4cc(C(C)C)c(O)cc4O)ccc32)CC1.
What is the InChIKey of 4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide?
The InChIKey is AJSHRAOFGRFFAB-JFVWPZGNSA-N. The full InChI is InChI=1S/C49H51N9O5S/c1-30(2)38-28-39(44(60)29-43(38)59)46(51)58(48(52)62)34-12-16-42-32(26-34)20-25-56(42)22-17-31-18-23-57(24-19-31)49(63)55-41-27-35(64-45-10-5-4-9-37(45)47(61)53-3)13-14-36(41)40(50)15-11-33-8-6-7-21-54-33/h4-16,20-21,25-31,50-51,59-60H,17-19,22-24H2,1-3H3,(H2,52,62)(H,53,61)(H,55,63)/b15-11+,50-40+,51-46+.
What are the key properties of 4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide?
4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide has a molecular weight of 878.07 g/mol, XLogP of 9.41, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 155064598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).