(2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide

C29H35F4N5O2 — CID 143428238

IUPAC(2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide
SMILESCCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)NC1=CN(C(C)(C)C(=O)NCc2ccc(F)c(F)c2)CN1
InChIInChI=1S/C29H35F4N5O2/c1-4-5-25(36-20-8-7-18-11-19(30)12-23(32)21(18)13-20)27(39)37-26-15-38(16-35-26)29(2,3)28(40)34-14-17-6-9-22(31)24(33)10-17/h6,9-12,15,20,25,35-36H,4-5,7-8,13-14,16H2,1-3H3,(H,34,40)(H,37,39)/t20-,25-/m0/s1
InChIKeyZPDJEPBBKFNKMR-CPJSRVTESA-N
MW561.62 g/mol
LogP3.73
Rot. Bonds10

About (2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide

(2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide (PubChem CID 143428238) has the molecular formula C29H35F4N5O2 and a molecular weight of 561.62 g/mol. Its IUPAC name is (2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide
PubChem CID143428238
Molecular FormulaC29H35F4N5O2
Molecular Weight561.62 g/mol
Exact Mass561.27
IUPAC Name(2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide
SMILESCCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)NC1=CN(C(C)(C)C(=O)NCc2ccc(F)c(F)c2)CN1
InChIInChI=1S/C29H35F4N5O2/c1-4-5-25(36-20-8-7-18-11-19(30)12-23(32)21(18)13-20)27(39)37-26-15-38(16-35-26)29(2,3)28(40)34-14-17-6-9-22(31)24(33)10-17/h6,9-12,15,20,25,35-36H,4-5,7-8,13-14,16H2,1-3H3,(H,34,40)(H,37,39)/t20-,25-/m0/s1
InChIKeyZPDJEPBBKFNKMR-CPJSRVTESA-N
XLogP3.73
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide?
The IUPAC name of (2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide (CID 143428238) is (2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide?
The canonical SMILES for (2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide is CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)NC1=CN(C(C)(C)C(=O)NCc2ccc(F)c(F)c2)CN1.
What is the InChIKey of (2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide?
The InChIKey is ZPDJEPBBKFNKMR-CPJSRVTESA-N. The full InChI is InChI=1S/C29H35F4N5O2/c1-4-5-25(36-20-8-7-18-11-19(30)12-23(32)21(18)13-20)27(39)37-26-15-38(16-35-26)29(2,3)28(40)34-14-17-6-9-22(31)24(33)10-17/h6,9-12,15,20,25,35-36H,4-5,7-8,13-14,16H2,1-3H3,(H,34,40)(H,37,39)/t20-,25-/m0/s1.
What are the key properties of (2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide?
(2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide has a molecular weight of 561.62 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[1-[(3,4-difluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]-1,2-dihydroimidazol-5-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide is sourced from PubChem (CID 143428238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).