N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide

C27H31N3O5 — CID 46935023

IUPACN-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide
SMILESCNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccc(C)o3)c2)o1)C1CCCCC1
InChIInChI=1S/C27H31N3O5/c1-17-11-12-22(34-17)25(31)29-16-18-7-6-10-20(15-18)21-13-14-23(35-21)26(32)30-24(27(33)28-2)19-8-4-3-5-9-19/h6-7,10-15,19,24H,3-5,8-9,16H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)/t24-/m1/s1
InChIKeyVLGINQGZOTZBAC-XMMPIXPASA-N
MW477.56 g/mol
LogP4.20
Rot. Bonds8

About N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide

N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide (PubChem CID 46935023) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide
PubChem CID46935023
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide
SMILESCNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccc(C)o3)c2)o1)C1CCCCC1
InChIInChI=1S/C27H31N3O5/c1-17-11-12-22(34-17)25(31)29-16-18-7-6-10-20(15-18)21-13-14-23(35-21)26(32)30-24(27(33)28-2)19-8-4-3-5-9-19/h6-7,10-15,19,24H,3-5,8-9,16H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)/t24-/m1/s1
InChIKeyVLGINQGZOTZBAC-XMMPIXPASA-N
XLogP4.20
TPSA113.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide?
The IUPAC name of N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide (CID 46935023) is N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide?
The canonical SMILES for N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide is CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccc(C)o3)c2)o1)C1CCCCC1.
What is the InChIKey of N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide?
The InChIKey is VLGINQGZOTZBAC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N3O5/c1-17-11-12-22(34-17)25(31)29-16-18-7-6-10-20(15-18)21-13-14-23(35-21)26(32)30-24(27(33)28-2)19-8-4-3-5-9-19/h6-7,10-15,19,24H,3-5,8-9,16H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)/t24-/m1/s1.
What are the key properties of N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide?
N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 46935023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).