(2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide

C28H42F2N4O — CID 164966295

IUPAC(2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide
SMILESCCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1ccn(C(C)(C)CNCC(C)(C)C)c1
InChIInChI=1S/C28H42F2N4O/c1-7-8-25(32-21-10-9-19-13-20(29)14-24(30)23(19)15-21)26(35)33-22-11-12-34(16-22)28(5,6)18-31-17-27(2,3)4/h11-14,16,21,25,31-32H,7-10,15,17-18H2,1-6H3,(H,33,35)/t21-,25-/m0/s1
InChIKeyCNFBXLKIYMPQGU-OFVILXPXSA-N
MW488.67 g/mol
LogP5.39
Rot. Bonds10

About (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide

(2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide (PubChem CID 164966295) has the molecular formula C28H42F2N4O and a molecular weight of 488.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide
PubChem CID164966295
Molecular FormulaC28H42F2N4O
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Name(2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide
SMILESCCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1ccn(C(C)(C)CNCC(C)(C)C)c1
InChIInChI=1S/C28H42F2N4O/c1-7-8-25(32-21-10-9-19-13-20(29)14-24(30)23(19)15-21)26(35)33-22-11-12-34(16-22)28(5,6)18-31-17-27(2,3)4/h11-14,16,21,25,31-32H,7-10,15,17-18H2,1-6H3,(H,33,35)/t21-,25-/m0/s1
InChIKeyCNFBXLKIYMPQGU-OFVILXPXSA-N
XLogP5.39
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide (CID 164966295) is (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide is CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1ccn(C(C)(C)CNCC(C)(C)C)c1.
What is the InChIKey of (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide?
The InChIKey is CNFBXLKIYMPQGU-OFVILXPXSA-N. The full InChI is InChI=1S/C28H42F2N4O/c1-7-8-25(32-21-10-9-19-13-20(29)14-24(30)23(19)15-21)26(35)33-22-11-12-34(16-22)28(5,6)18-31-17-27(2,3)4/h11-14,16,21,25,31-32H,7-10,15,17-18H2,1-6H3,(H,33,35)/t21-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide?
(2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide has a molecular weight of 488.67 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]pyrrol-3-yl]pentanamide is sourced from PubChem (CID 164966295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).