N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide

C26H31N5O5S — CID 11613380

IUPACN-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN(C)S(=O)(=O)c2ccccc2C#N)oc2cccnc12
InChIInChI=1S/C26H31N5O5S/c1-17(2)15-20(30-26(33)24-18(3)23-21(36-24)10-7-12-28-23)25(32)29-13-8-14-31(4)37(34,35)22-11-6-5-9-19(22)16-27/h5-7,9-12,17,20H,8,13-15H2,1-4H3,(H,29,32)(H,30,33)/t20-/m0/s1
InChIKeyHWDKZQYMPOBHAX-FQEVSTJZSA-N
MW525.63 g/mol
LogP2.98
Rot. Bonds11

About N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide

N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide (PubChem CID 11613380) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide
PubChem CID11613380
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC NameN-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN(C)S(=O)(=O)c2ccccc2C#N)oc2cccnc12
InChIInChI=1S/C26H31N5O5S/c1-17(2)15-20(30-26(33)24-18(3)23-21(36-24)10-7-12-28-23)25(32)29-13-8-14-31(4)37(34,35)22-11-6-5-9-19(22)16-27/h5-7,9-12,17,20H,8,13-15H2,1-4H3,(H,29,32)(H,30,33)/t20-/m0/s1
InChIKeyHWDKZQYMPOBHAX-FQEVSTJZSA-N
XLogP2.98
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide (CID 11613380) is N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide is Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN(C)S(=O)(=O)c2ccccc2C#N)oc2cccnc12.
What is the InChIKey of N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide?
The InChIKey is HWDKZQYMPOBHAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-17(2)15-20(30-26(33)24-18(3)23-21(36-24)10-7-12-28-23)25(32)29-13-8-14-31(4)37(34,35)22-11-6-5-9-19(22)16-27/h5-7,9-12,17,20H,8,13-15H2,1-4H3,(H,29,32)(H,30,33)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide?
N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[(2-cyanophenyl)sulfonyl-methylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 11613380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).