(3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide

C84H100N14O14 — CID 87228574

IUPAC(3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC(C)c3cccnc3)cn2)o1)C1CCCCC1.CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(O[C@H](C)c3ccccn3)cn2)o1)C1CCCCC1.CNC(=O)[C@H](C1CCCCC1)N(C(=O)c1ccc(-c2ccc(O[C@@H](C)c3ccncc3)cn2)o1)[C@H](C(=O)NC)C(C)C(N)=O
InChIInChI=1S/C32H40N6O6.2C26H30N4O4/c1-19(29(33)39)27(30(40)34-3)38(28(31(41)35-4)22-8-6-5-7-9-22)32(42)26-13-12-25(44-26)24-11-10-23(18-37-24)43-20(2)21-14-16-36-17-15-21;1-17(20-10-6-7-15-28-20)33-19-11-12-21(29-16-19)22-13-14-23(34-22)25(31)30-24(26(32)27-2)18-8-4-3-5-9-18;1-17(19-9-6-14-28-15-19)33-20-10-11-21(29-16-20)22-12-13-23(34-22)25(31)30-24(26(32)27-2)18-7-4-3-5-8-18/h10-20,22,27-28H,5-9H2,1-4H3,(H2,33,39)(H,34,40)(H,35,41);6-7,10-18,24H,3-5,8-9H2,1-2H3,(H,27,32)(H,30,31);6,9-18,24H,3-5,7-8H2,1-2H3,(H,27,32)(H,30,31)/t19?,20-,27-,28-;17-,24+;17?,24-/m010/s1
InChIKeyUWDPCURYDIKENL-DBLJJXNGSA-N
MW1529.81 g/mol
LogP11.85
Rot. Bonds28

About (3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide

(3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide (PubChem CID 87228574) has the molecular formula C84H100N14O14 and a molecular weight of 1529.81 g/mol. Its IUPAC name is (3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide
PubChem CID87228574
Molecular FormulaC84H100N14O14
Molecular Weight1529.81 g/mol
Exact Mass1528.75
IUPAC Name(3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC(C)c3cccnc3)cn2)o1)C1CCCCC1.CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(O[C@H](C)c3ccccn3)cn2)o1)C1CCCCC1.CNC(=O)[C@H](C1CCCCC1)N(C(=O)c1ccc(-c2ccc(O[C@@H](C)c3ccncc3)cn2)o1)[C@H](C(=O)NC)C(C)C(N)=O
InChIInChI=1S/C32H40N6O6.2C26H30N4O4/c1-19(29(33)39)27(30(40)34-3)38(28(31(41)35-4)22-8-6-5-7-9-22)32(42)26-13-12-25(44-26)24-11-10-23(18-37-24)43-20(2)21-14-16-36-17-15-21;1-17(20-10-6-7-15-28-20)33-19-11-12-21(29-16-19)22-13-14-23(34-22)25(31)30-24(26(32)27-2)18-8-4-3-5-9-18;1-17(19-9-6-14-28-15-19)33-20-10-11-21(29-16-20)22-12-13-23(34-22)25(31)30-24(26(32)27-2)18-7-4-3-5-8-18/h10-20,22,27-28H,5-9H2,1-4H3,(H2,33,39)(H,34,40)(H,35,41);6-7,10-18,24H,3-5,8-9H2,1-2H3,(H,27,32)(H,30,31);6,9-18,24H,3-5,7-8H2,1-2H3,(H,27,32)(H,30,31)/t19?,20-,27-,28-;17-,24+;17?,24-/m010/s1
InChIKeyUWDPCURYDIKENL-DBLJJXNGSA-N
XLogP11.85
TPSA382.45 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001529.81
LogP ≤ 511.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze (3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide?
The IUPAC name of (3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide (CID 87228574) is (3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide.
What is the SMILES notation for (3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide?
The canonical SMILES for (3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide is CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC(C)c3cccnc3)cn2)o1)C1CCCCC1.CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(O[C@H](C)c3ccccn3)cn2)o1)C1CCCCC1.CNC(=O)[C@H](C1CCCCC1)N(C(=O)c1ccc(-c2ccc(O[C@@H](C)c3ccncc3)cn2)o1)[C@H](C(=O)NC)C(C)C(N)=O.
What is the InChIKey of (3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide?
The InChIKey is UWDPCURYDIKENL-DBLJJXNGSA-N. The full InChI is InChI=1S/C32H40N6O6.2C26H30N4O4/c1-19(29(33)39)27(30(40)34-3)38(28(31(41)35-4)22-8-6-5-7-9-22)32(42)26-13-12-25(44-26)24-11-10-23(18-37-24)43-20(2)21-14-16-36-17-15-21;1-17(20-10-6-7-15-28-20)33-19-11-12-21(29-16-19)22-13-14-23(34-22)25(31)30-24(26(32)27-2)18-8-4-3-5-9-18;1-17(19-9-6-14-28-15-19)33-20-10-11-21(29-16-20)22-12-13-23(34-22)25(31)30-24(26(32)27-2)18-7-4-3-5-8-18/h10-20,22,27-28H,5-9H2,1-4H3,(H2,33,39)(H,34,40)(H,35,41);6-7,10-18,24H,3-5,8-9H2,1-2H3,(H,27,32)(H,30,31);6,9-18,24H,3-5,7-8H2,1-2H3,(H,27,32)(H,30,31)/t19?,20-,27-,28-;17-,24+;17?,24-/m010/s1.
What are the key properties of (3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide?
(3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide has a molecular weight of 1529.81 g/mol, XLogP of 11.85, 28 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-[5-[5-[(1S)-1-pyridin-4-ylethoxy]-2-pyridinyl]furan-2-carbonyl]amino]-N',2-dimethylbutanediamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-[(1R)-1-pyridin-2-ylethoxy]-2-pyridinyl]furan-2-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[5-(1-pyridin-3-ylethoxy)-2-pyridinyl]furan-2-carboxamide is sourced from PubChem (CID 87228574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).