2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide

C49H49N9O5S — CID 136948532

IUPAC2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)n3nc(/C=C/c4ccccn4)c4ccc(Sc5ccccc5C(=O)NC)cc43)CC2)c1
InChIInChI=1S/C49H49N9O5S/c1-30(2)38-28-39(44(60)29-43(38)59)46(50)57(48(51)62)34-12-16-41-32(26-34)20-25-55(41)22-17-31-18-23-56(24-19-31)49(63)58-42-27-35(64-45-10-5-4-9-37(45)47(61)52-3)13-14-36(42)40(54-58)15-11-33-8-6-7-21-53-33/h4-16,20-21,25-31,50,59-60H,17-19,22-24H2,1-3H3,(H2,51,62)(H,52,61)/b15-11+,50-46+
InChIKeyOVUXCXQZQBNCRQ-BOGHXLJMSA-N
MW876.06 g/mol
LogP9.28
Rot. Bonds11

About 2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide

2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide (PubChem CID 136948532) has the molecular formula C49H49N9O5S and a molecular weight of 876.06 g/mol. Its IUPAC name is 2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide.

Molecular Properties

Compound Name2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
PubChem CID136948532
Molecular FormulaC49H49N9O5S
Molecular Weight876.06 g/mol
Exact Mass875.36
IUPAC Name2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)n3nc(/C=C/c4ccccn4)c4ccc(Sc5ccccc5C(=O)NC)cc43)CC2)c1
InChIInChI=1S/C49H49N9O5S/c1-30(2)38-28-39(44(60)29-43(38)59)46(50)57(48(51)62)34-12-16-41-32(26-34)20-25-55(41)22-17-31-18-23-56(24-19-31)49(63)58-42-27-35(64-45-10-5-4-9-37(45)47(61)52-3)13-14-36(42)40(54-58)15-11-33-8-6-7-21-53-33/h4-16,20-21,25-31,50,59-60H,17-19,22-24H2,1-3H3,(H2,51,62)(H,52,61)/b15-11+,50-46+
InChIKeyOVUXCXQZQBNCRQ-BOGHXLJMSA-N
XLogP9.28
TPSA195.69 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.06
LogP ≤ 59.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The IUPAC name of 2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide (CID 136948532) is 2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide.
What is the SMILES notation for 2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The canonical SMILES for 2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)n3nc(/C=C/c4ccccn4)c4ccc(Sc5ccccc5C(=O)NC)cc43)CC2)c1.
What is the InChIKey of 2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The InChIKey is OVUXCXQZQBNCRQ-BOGHXLJMSA-N. The full InChI is InChI=1S/C49H49N9O5S/c1-30(2)38-28-39(44(60)29-43(38)59)46(50)57(48(51)62)34-12-16-41-32(26-34)20-25-55(41)22-17-31-18-23-56(24-19-31)49(63)58-42-27-35(64-45-10-5-4-9-37(45)47(61)52-3)13-14-36(42)40(54-58)15-11-33-8-6-7-21-53-33/h4-16,20-21,25-31,50,59-60H,17-19,22-24H2,1-3H3,(H2,51,62)(H,52,61)/b15-11+,50-46+.
What are the key properties of 2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide has a molecular weight of 876.06 g/mol, XLogP of 9.28, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide is sourced from PubChem (CID 136948532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).